Journal of Physics and Chemistry of Solids最新文献

筛选
英文 中文
Theoretical analysis of stability, physical properties, and photovoltaic potential of Sr3SbCl3 perovskite across varying pressure conditions via DFT and SCAPS-1D
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-28 DOI: 10.1016/j.jpcs.2025.112728
Md Azizur Rahman , Avijit Ghosh , Nasser S. Awwad , Noureddine Elboughdiri , Amnah Mohammed Alsuhaibani , Q. Mohsen , Moamen S. Refat
{"title":"Theoretical analysis of stability, physical properties, and photovoltaic potential of Sr3SbCl3 perovskite across varying pressure conditions via DFT and SCAPS-1D","authors":"Md Azizur Rahman ,&nbsp;Avijit Ghosh ,&nbsp;Nasser S. Awwad ,&nbsp;Noureddine Elboughdiri ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Q. Mohsen ,&nbsp;Moamen S. Refat","doi":"10.1016/j.jpcs.2025.112728","DOIUrl":"10.1016/j.jpcs.2025.112728","url":null,"abstract":"<div><div>The exceptional stability and tunable physical properties of inorganic perovskite-based materials have attracted significant interest in solar energy applications. We investigated the stability of Sr<sub>3</sub>SbCl<sub>3</sub>, assessing its structural, thermodynamic, dynamical, and mechanical properties. Using FP-DFT simulations in CASTEP, we comprehensively analyzed the impact of pressure on its physical characteristics. The direct band gap of unstrained Sr<sub>3</sub>SbCl<sub>3</sub> at the Γ point is 1.908 eV. Under pressure, it decreases to 1.518 eV at 5 GPa, 1.174 eV at 10 GPa, and further redshifts to 0.863 eV at 15 GPa. The optical properties, such as dielectric functions, absorption coefficient, refractive index, loss functions, reflectivity, and, conductivity, demonstrate a significant ability to absorb light within the visible spectrum, aligning with the material's band characteristics. To investigate solar power capabilities, we examined Sr<sub>3</sub>SbCl<sub>3</sub> absorbers in conjunction with CdS ETL of varying thicknesses, defect densities, acceptor densities, interface defect densities, and temperature effect using the SCAPS-1D simulator. The efficiency starts at 15.71 % without pressure, rising to 23.00 % at 5 GPa and peaking at 30.01 % at 10 GPa before declining to 25.53 % at 15 GPa. The optimal configuration at 10 GPa pressure yielded a FF of 82.69 %, a J<sub>SC</sub> of 40.329 mA/cm<sup>2</sup>, an V<sub>OC</sub> of 0.90 V, and a PCE of 30.01 %. These results support further exploration of Sr<sub>3</sub>SbCl<sub>3</sub> as a promising perovskite for optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112728"},"PeriodicalIF":4.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143761092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Micro-nano structural design of electrode materials for high performance self-polarized poly (vinylidene fluoride) (PVDF) piezoelectric nanogenerators
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-28 DOI: 10.1016/j.jpcs.2025.112738
Mohammad Reza Pirmordian , Mohammad Noormohammadi , Mohammad Almasi Kashi , Mohammad Mahdi Abolhasania , Aldo Di Carlo , Mahmoud Zendehdel , Narges Yaghoobi Nia
{"title":"Micro-nano structural design of electrode materials for high performance self-polarized poly (vinylidene fluoride) (PVDF) piezoelectric nanogenerators","authors":"Mohammad Reza Pirmordian ,&nbsp;Mohammad Noormohammadi ,&nbsp;Mohammad Almasi Kashi ,&nbsp;Mohammad Mahdi Abolhasania ,&nbsp;Aldo Di Carlo ,&nbsp;Mahmoud Zendehdel ,&nbsp;Narges Yaghoobi Nia","doi":"10.1016/j.jpcs.2025.112738","DOIUrl":"10.1016/j.jpcs.2025.112738","url":null,"abstract":"<div><div>Despite the possibility of strengthening the beta (β) phase of self-poled poly (vinylidene fluoride) (PVDF) piezoelectric nanogenerators (NGs) through filler addition, phase separation and heat treatment, they face a major challenge as their performance is limited under mechanical force due to the misaligned electric dipoles of polymer chains. This study aims to confine polymer chains in alumina nanopores and to create hydrogen bonding between the engineered surfaces of electrodes and polymer chains with β phase in order to polarize them perpendicular to the electrodes’ surface. To this end, alumina nanopores were initially fabricated over a wide area by selective etching and anodization process of commercial aluminum, followed by filling the micro-nanostructured electrodes with PVDF using a spin coating method. The resulting NGs fabricated based on the micro-nanostructured films showed a remarkable output voltage of 50 V and current of 90 μA, outperforming the films fabricated on a flat electrode with an output voltage of 8 V and current of 20 μA. Meanwhile, increasing the nanopore diameter from 30 to 110 nm enhanced the NG’s output voltage. The NG performance was further enhanced up to an output voltage of 70 V and current of 110 μA through a phase inversion process of PVDF-filled nanopores with the larger diameter.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112738"},"PeriodicalIF":4.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143785332","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigation of electronic, optical, thermoelectric, and thermodynamic properties of stable Zintl phase XZn2N2 (X = Ca, Sr, Ba) for energy harvesting
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-27 DOI: 10.1016/j.jpcs.2025.112737
Hanof Dawas Alkhaldi , Ghulam M. Mustafa , Bisma Younas , S. Bouzgarrou , A.I. Aljameel , Murefah Mana Al-Anazy , Q. Mahmood , Imed Boukhris , M.S. Al-Buriahi
{"title":"Investigation of electronic, optical, thermoelectric, and thermodynamic properties of stable Zintl phase XZn2N2 (X = Ca, Sr, Ba) for energy harvesting","authors":"Hanof Dawas Alkhaldi ,&nbsp;Ghulam M. Mustafa ,&nbsp;Bisma Younas ,&nbsp;S. Bouzgarrou ,&nbsp;A.I. Aljameel ,&nbsp;Murefah Mana Al-Anazy ,&nbsp;Q. Mahmood ,&nbsp;Imed Boukhris ,&nbsp;M.S. Al-Buriahi","doi":"10.1016/j.jpcs.2025.112737","DOIUrl":"10.1016/j.jpcs.2025.112737","url":null,"abstract":"<div><div>The Zintl phase is an emerging class of materials with significant potential for solar cell and energy harvesting applications. In this study, the structural, optoelectronic, and thermoelectric properties of XZn<sub>2</sub>N<sub>2</sub> alloys (where X = Ca, Sr, Ba) are systematically investigated using the Wien2K and BoltzTraP codes. The formation energy and phonon band structures are analyzed to assess both thermodynamic and dynamic stability. Structural analysis reveals that replacing Ca with Sr and Ba results in a decrease in lattice constant and an increase in bulk modulus. The electronic band structures show a progressive reduction in the band gap, with values of 1.70 eV for CaZn<sub>2</sub>N<sub>2</sub>, 1.49 eV for SrZn<sub>2</sub>N<sub>2</sub>, and 1.40 eV for BaZn<sub>2</sub>N<sub>2</sub>. The optical behaviour has been addressed in terms of dielectric constants, absorption, polarization, reflection, and optical energy loss. Notably, the absorption in the visible region is enhanced for SrZn<sub>2</sub>N<sub>2</sub> and BaZn<sub>2</sub>N<sub>2</sub>, which is advantageous for solar cell applications. The interaction between the valence and conduction band edges of the p- and d-states of X and Zn with the p-states of N plays a key role in tuning the band gaps and other physical parameters. Furthermore, the transport behaviour of these alloys indicates high electrical conductivity and Seebeck coefficients, along with ultralow thermal conductivity. The large figure of merit (ZT) values of 0.65, 0.76, and 0.95 at room temperature for the XZn<sub>2</sub>N<sub>2</sub> alloys (X = Ca, Sr, Ba) make them equally promising for thermoelectric generators.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112737"},"PeriodicalIF":4.3,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Numerical modeling and performance evaluation of non-toxic Cs2TiF6 based perovskite solar cells: A SCAPS-1D simulation study
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112734
M. Khalid Hossain , Apon Kumar Datta , M. Shihab Uddin , Abhinav Kumar , Ashish Agrawal , Razan A. Alshgari , V.K. Mishra
{"title":"Numerical modeling and performance evaluation of non-toxic Cs2TiF6 based perovskite solar cells: A SCAPS-1D simulation study","authors":"M. Khalid Hossain ,&nbsp;Apon Kumar Datta ,&nbsp;M. Shihab Uddin ,&nbsp;Abhinav Kumar ,&nbsp;Ashish Agrawal ,&nbsp;Razan A. Alshgari ,&nbsp;V.K. Mishra","doi":"10.1016/j.jpcs.2025.112734","DOIUrl":"10.1016/j.jpcs.2025.112734","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have drawn a lot of attention from researchers due to their remarkable performance, which is comparable to that of silicon-based solar cells. The toxicity and low stability of lead-based perovskite cells hinder their commercial use. To overcome this, researchers are exploring alternative elements such as tin, titanium, bismuth, antimony, and platinum as replacements for lead. In this study, non-toxic and eco-friendly perovskite Cs<sub>2</sub>TiF<sub>6</sub> is utilized as an active material to mitigate the environmental impact of lead. This study mainly involves finding an optimal device with superior performance, employing extensive analysis that incorporates four different Electron Transport Layers (ETLs) and ten different Hole Transport Layers (HTLs). The numerical analysis is conducted using the SCAPS-1D simulator under an operating temperature of 300K. Initially, the study concentrates on optimizing an HTL (TiO<sub>2</sub>:N) based on the photovoltaic (PV) performance. Subsequently, four different device structures incorporating TiO<sub>2</sub>:N as the HTL and four distinct ETLs have been explored. Following the optimization of various device parameters, the study identifies a device structure (FTO/BaSnO<sub>3</sub>/Cs<sub>2</sub>TiF<sub>6</sub>/TiO<sub>2</sub>:N/Au) exhibiting the highest PCE of 26.8 %, V<sub>OC</sub> of 1.74 V, J<sub>SC</sub> of 16.68 mA/cm<sup>2</sup>, and FF of 92 %. Additionally, the study conducts an evaluation of the impact of parasitic resistance, including series and shunt resistance, temperature variations, generation, and recombination effects on the four different devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112734"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739665","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Investigating Cs2SnI6 as a promising material for high-performance self-powered broadband photodetection application
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112730
Nirmal Roy
{"title":"Investigating Cs2SnI6 as a promising material for high-performance self-powered broadband photodetection application","authors":"Nirmal Roy","doi":"10.1016/j.jpcs.2025.112730","DOIUrl":"10.1016/j.jpcs.2025.112730","url":null,"abstract":"<div><div>Flexible and self-powered perovskite photodetectors are gaining attention for eco-friendly, portable devices with broad-spectrum sensitivity in various applications. This study explores Cs<sub>2</sub>SnI<sub>6</sub> double perovskite material as a potential candidate for an absorber layer in a vertical metal-semiconductor-metal (MSM) configuration, as it is non-toxic, stable and possesses superior optoelectronic properties, including high absorption and suitable bandgap for broadband photosensing. Performance estimation and numerical analysis of Au/Cs<sub>2</sub>SnI<sub>6</sub>/FTO MSM photodetector are carried out using one-dimensional solar cell capacitance simulation (SCAPS-1D) software. The physical properties of the Cs<sub>2</sub>SnI<sub>6</sub> absorber layer have been systematically optimized, resulting in optimal parameters of thickness (1 μm), doping concentration (10<sup>15</sup> cm<sup>−3</sup>), and bulk defect density (10<sup>14</sup> cm<sup>−3</sup>). The peak performance of the photodetector demonstrates a responsivity of 0.41 A/W and a detectivity of 3.4 × 10<sup>12</sup> Jones at 800 nm wavelength illumination. The self-powered photodetector demonstrates great potential for broadband photosensing from ultraviolet (UV) to near-infrared (NIR) in wearable electronics applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112730"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143724568","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Architecture guidelines for Cu2SrSnS4 solar cells using chalcogenide and oxide hole transport layers by SCAPS-1D simulation
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112732
Kaviya Tracy Arockiadoss , Aruna-Devi Rasu Chettiar , Md. Ferdous Rahman , M. Khalid Hossain , Latha Marasamy
{"title":"Architecture guidelines for Cu2SrSnS4 solar cells using chalcogenide and oxide hole transport layers by SCAPS-1D simulation","authors":"Kaviya Tracy Arockiadoss ,&nbsp;Aruna-Devi Rasu Chettiar ,&nbsp;Md. Ferdous Rahman ,&nbsp;M. Khalid Hossain ,&nbsp;Latha Marasamy","doi":"10.1016/j.jpcs.2025.112732","DOIUrl":"10.1016/j.jpcs.2025.112732","url":null,"abstract":"<div><div>Cu<sub>2</sub>SrSnS<sub>4</sub> is emerging as a potential alternative to Cu<sub>2</sub>ZnSnS<sub>4</sub> due to its reduced antisite defects. However, large open circuit voltage (V<sub>OC</sub>) loss is the critical issue that impedes its efficiency, originating from unsuitable heterojunction partners. Herein, we have theoretically presented various Cu<sub>2</sub>SrSnS<sub>4</sub> solar cell configurations based on inorganic chalcogenide and oxide hole transport layers (HTLs) such as Sb<sub>2</sub>S<sub>3</sub>, MoS<sub>2</sub>, Cu<sub>3</sub>BiS<sub>3</sub>, NiO, CuAlO<sub>2</sub>, and Cu<sub>2</sub>O with ZnMgO as electron transport layer (ETL) via SCAPS-1D. In addition, solar cell without HTL is designed to compare and understand the significance of HTL on efficiency enhancement. The performance of these solar cells is scrutinized in terms of optoelectronic parameters of the absorber, ETL, HTL, and interfaces where the solar cells without HTL displayed lower performance than those with HTLs. Among the diverse HTL based solar cells, oxide HTL solar cells portrayed superior performance than the chalcogenide HTLs with the best efficiency of 18.48% for Cu<sub>2</sub>O solar cells. Further, a comparative analysis is performed using energy band diagrams, electric field, generation, recombination rates, Nyquist plots, and electron distribution in each solar cell. The outcomes reveal that the perfect band alignment with hole and electron barrier of -0.04eV and 0.46eV at the interface of absorber/HTL, large negative electric field, high recombination resistance of 9.4×10<sup>5</sup> Ω.cm<sup>2</sup> and low V<sub>OC</sub> deficit have led to the dominating efficiency of Cu<sub>2</sub>O solar cells among others. Therefore, the fabrication of Cu<sub>2</sub>SrSnS<sub>4</sub> solar cells in the device structure FTO/ZnMgO/Cu<sub>2</sub>SrSnS<sub>4</sub>/Cu<sub>2</sub>O/Ni would boost its efficiency in the future.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112732"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734724","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational strain engineering and Hubbard's effect investigation on Li2CuWX6 (X = Cl, Br) double perovskites: A promising Route to spintronic Innovation
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112733
M. Ammar Yasir , Usman Saeed , N.A. Noor , Sohail Mumtaz , Khalid M. Elhindi
{"title":"Computational strain engineering and Hubbard's effect investigation on Li2CuWX6 (X = Cl, Br) double perovskites: A promising Route to spintronic Innovation","authors":"M. Ammar Yasir ,&nbsp;Usman Saeed ,&nbsp;N.A. Noor ,&nbsp;Sohail Mumtaz ,&nbsp;Khalid M. Elhindi","doi":"10.1016/j.jpcs.2025.112733","DOIUrl":"10.1016/j.jpcs.2025.112733","url":null,"abstract":"<div><div>There are many advantages to spintronics, including higher speeds at lower power consumption, improved robustness, and the potential to ultimately replace conventional electronics. Spintronic devices can benefit greatly from the spin polarization ferromagnetism found in double perovskites <em>(DPs)</em>. We used the PBE-sol approximation to figure out the exchange-correlation potential and the <em>mBJ</em> potential and Hubbard U-corrections in order to get a good idea of the electronic band structure <em>(BS)</em> and density of states <em>(DOS).</em> A net effect of spin orbit coupling (SOC) was also kept in consideration for the electronic conduction. Both materials exhibit thermodynamic stability in a cubic structure due to their negative formation energies and no imaginary phonon frequencies or lattice vibrations. We identify ferromagnetic compounds using spin-based energy volume optimization and exchange constant values. It is distinctly observed from <em>3-d</em> states of tungsten <em>(W)</em> are the primary contributor to the magnetic moment arising from exchange splitting, which in turn causes ferromagnetism. An direct band gap <em>(E</em><sub><em>g</em></sub><em>)</em> was found in both Li<sub>2</sub>CuWCl<sub>6</sub> and Li<sub>2</sub>CuWBr<sub>6</sub>, with <em>Eg</em> values of 2.09 eV and 1.53 eV, respectively. We discovered this by analyzing the electronic density of states and band structure <em>(BS)</em>. The optical spectra of materials revealed significant <em>UV</em> absorption. Finally, we examined the thermoelectric <em>(TE)</em> characteristics of compounds in the <em>200–800 K</em> temperature range via BoltzTrap algorithm. The material's thermal conductivity <em>(κe/τ)</em> and electrical conductivity <em>(σ/τ)</em> were included in the transport parameter, which increased with temperature. On the other hand, the power factor <em>(P.F)</em> and Seebeck coefficient <em>(S)</em> decreased with rising temperature. Moreover, Li<sub>2</sub>CuWCl<sub>6</sub> and Li<sub>2</sub>CuWBr<sub>6</sub> both had high figures of merit <em>(ZT)</em> of <em>0.74</em> and <em>0.72</em>, respectively. The optimistic results of this study demonstrate the potential of the materials under discussion in the domains of thermoelectric, optoelectronics, and spintronics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112733"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734725","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unlocking the narrow bandgap investigations of perovskite JHgF3 (J = Li, Na, and Rb) materials: Computational predictions for optoelectronic devices
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112729
Muhammad Khuram Shahzad , Shoukat Hussain , Abhinav Kumar , M.M. Rekha , Binayak Pattanayak , Karthikeyan Jayabalan , Vivek Kumar Pandey , Ankit D. Oza , Vineet Tirth , Mohamed Hussien , N. Sfina
{"title":"Unlocking the narrow bandgap investigations of perovskite JHgF3 (J = Li, Na, and Rb) materials: Computational predictions for optoelectronic devices","authors":"Muhammad Khuram Shahzad ,&nbsp;Shoukat Hussain ,&nbsp;Abhinav Kumar ,&nbsp;M.M. Rekha ,&nbsp;Binayak Pattanayak ,&nbsp;Karthikeyan Jayabalan ,&nbsp;Vivek Kumar Pandey ,&nbsp;Ankit D. Oza ,&nbsp;Vineet Tirth ,&nbsp;Mohamed Hussien ,&nbsp;N. Sfina","doi":"10.1016/j.jpcs.2025.112729","DOIUrl":"10.1016/j.jpcs.2025.112729","url":null,"abstract":"<div><div>In the current day, light control has become a significant issue that perovskite materials can help with. The physical properties of halide perovskite JHgF<sub>3</sub> (where J = Li, Na, and Rb) materials are examined for this purpose utilizing the GGA-PBE exchange correlation-functional and first principle computations (CASTEP). The compounds are cubic in shape, with five atoms per unit cell, and their space group is Pm3 m (221). Calculations reveal that the band structure of JHgF<sub>3</sub> (where J = Li, Na, and Rb) exhibits a semiconductor nature with band gaps of 0.44, 0.45, and 0.62 eV. Perovskite materials' band structure graphs, partial DOS, and density of states (DOS) all clearly demonstrate their semi conductive characteristics. The JHgF<sub>3</sub> (J = Li, Na, and Rb) compound is evaluated on the based of its mechanical aspects, including modulus (B, E, G), Poisson's ratiosv<sub>p</sub> (0.37, 0.36, and 0.34), Pugh's ratio (3.54, 3.43, and 3.82), mechanical index (14.020, 6.001, and 1.788), Cauchy pressure (22.585, 23.806, and 18.322), and hardness H (1.044, 1.265, and 1.688). In order to identify the light-matter interactions, the optical characteristics of JHgF<sub>3</sub> have also been investigated and assessed. The study looks at thermodynamic parameters such as Debye temperature, melting temperature, sound velocity, and compressibility. The physical characteristics of the materials under study indicate that JHgF<sub>3</sub> is appropriate for use in optoelectronic gadgets and applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112729"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Unveiling the potential of Pb-free Rb2LiGaBr6 based perovskite solar cell
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112727
Neelima Singh
{"title":"Unveiling the potential of Pb-free Rb2LiGaBr6 based perovskite solar cell","authors":"Neelima Singh","doi":"10.1016/j.jpcs.2025.112727","DOIUrl":"10.1016/j.jpcs.2025.112727","url":null,"abstract":"<div><div>Lead-free double perovskite solar cells (DPSC) have attracted a substantial interest in photovoltaic technology. The current investigation includes the extensive numerical simulation of the diverse HTL/ETL configuration. The optimized charge transport layer (CTL) is obtained as MoTe<sub>2</sub>/PCBM enhances the PV performance by greater than 30 %. Further, the cumulative impact of the defect density and thickness of the absorber layer is obtained using a contour graph. At the optimized DD and the thickness, the resulting PV parameters were obtained as V<sub>OC</sub> = 0.99 V, J<sub>SC</sub> = 39.79 mA/cm<sup>2</sup>, FF = 85.61 % and η = 33.69 %. This outstanding finding manifests an eco-friendly sustainable development of highly efficient Pb-free DPSC technology.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112727"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739664","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Catalytic behaviour of iron-based nanomaterials for the remediation of hazardous chemicals from wastewater: A Review
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-26 DOI: 10.1016/j.jpcs.2025.112735
Guddappa Halligudra , Chetana Sabbanahalli , Seema Singh , Priyvart Choudhary , Madhusudhana R , Girish Tigari , Shantharaja , Shang-Lien Lo
{"title":"Catalytic behaviour of iron-based nanomaterials for the remediation of hazardous chemicals from wastewater: A Review","authors":"Guddappa Halligudra ,&nbsp;Chetana Sabbanahalli ,&nbsp;Seema Singh ,&nbsp;Priyvart Choudhary ,&nbsp;Madhusudhana R ,&nbsp;Girish Tigari ,&nbsp;Shantharaja ,&nbsp;Shang-Lien Lo","doi":"10.1016/j.jpcs.2025.112735","DOIUrl":"10.1016/j.jpcs.2025.112735","url":null,"abstract":"<div><div>Recently, catalytic oxidation of emerging pollutants in wastewater with iron-based catalysts have sparked public concern. Up to now, diversity including zero-valent iron (nZVI), Fe<sup>2+</sup>/Fe<sup>3+</sup>, ZVI, iron oxides (FeO, Fe<sub>2</sub>O<sub>3</sub>, Fe<sub>3</sub>O<sub>4</sub>, FeOOH), and Fe-bimetallic catalysts formed due to different phases and valances. A full consideration on the synthesis and catalytic applications of them were little concerned. Different phases of the iron oxides based magnetic nanocomposites (NCs) and nanomaterials (NMs) were studied and discussed in pollutant remediation including pharmaceutical compounds, phenolic compounds, dyes and heavy metals. Factors that influence the recovery of these materials are outlined, detailing the challenges associated with the collection of magnetic particles, and methods for improving their stability are also summarized. This review could encourage the readers to improve the synthesis approaches of iron-based catalysts with excellent catalytic activity for making the catalytic oxidation procedure and to know the degradation mechanism of hazardous organic chemicals in wastewater.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"203 ","pages":"Article 112735"},"PeriodicalIF":4.3,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143761091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
相关产品
×
本文献相关产品
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信