Journal of Physics and Chemistry of Solids最新文献

{"title":"Comprehensive analysis of the synthesized Zinc-doped yttrium titanate pyrochlore solid solution: Structural, vibrational, and electrochemical insights","authors":"Brahim Arfoy ,&nbsp;Mohamed Douma ,&nbsp;El Hossain Chtoun ,&nbsp;Oualid El Haddade ,&nbsp;Ibrahim El Allaoui ,&nbsp;Mohammad El Mourabit ,&nbsp;Leila Loubbidi","doi":"10.1016/j.jpcs.2024.112440","DOIUrl":"10.1016/j.jpcs.2024.112440","url":null,"abstract":"<div><div>A novel Zinc-doped Yttrium Titanate (YTZ) solid solution with a pyrochlore structure, synthesized via a solid-state route, was investigated for its potential in hydrogen storage applications. Comprehensive characterization using various techniques confirmed the formation of a cubic crystal structure with the Fd-3m space group for compositions within the ZnO content range from x = 0 to 0.30. A subtle increase in the lattice parameter (a) was observed with increasing substitution levels (x). This increase is attributed to the substitution of Zn²⁺ on Ti⁴⁺ sites and the concomitant creation of vacancies in both the anionic and cationic sublattices, as revealed by quantitative Rietveld analysis. The YTZ solid solution exhibits semiconducting behavior with a band gap ranging from 3.10 to 3.25 eV that may contribute to its hydrogen storage properties. Notably, the YTZ_0.25 composition displayed a remarkable hydrogen storage capacity of 1200 mAh/g. This can be attributed to the presence of active redox species, favorable morphology, and the structural vacancies introduced by Zn²⁺ substitution, which facilitate hydrogen interaction. These findings position YTZ solid solution as a promising candidate for clean energy technologies, particularly in the realm of hydrogen storage.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112440"},"PeriodicalIF":4.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653027","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}

{"title":"Evolution of metallicity, enhancement of TC and magnetic anisotropy energy in Y2NiIrO6: Hydrostatic ([111]) strain influence","authors":"S. Nazir ,&nbsp;Abdullah A. Algethami ,&nbsp;M. Musa Saad H.-E.","doi":"10.1016/j.jpcs.2024.112410","DOIUrl":"10.1016/j.jpcs.2024.112410","url":null,"abstract":"<div><div>Ir-based double perovskite oxides (DPO) provide a distinct electronic and magnetic behavior due to entanglement among lattice distortion, strong electron correlation, and spin–orbit coupling (SOC). In this work, we investigated the hydrostatic ([111]) strain impact on the physical properties of the Y<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>NiIrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> DPO using <em>ab</em>-<em>initio</em> calculations. Unstrained motif displayed the ferrimagnetic (FiM) spin state owing to strong antiferromagnetic (AFM) interactions between Ni<span><math><mi>↑</mi></math></span> and Ir<span><math><mi>↓</mi></math></span> ions, further confirmed by the computed partial spin magnetic moments and 3D spin-magnetization density iso-surfaces plots. A Mott-insulating state is established with an energy band gap (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>) of 0.43 eV due to the existence of a rare Ir<span><math><msup><mrow></mrow><mrow><mo>+</mo><mn>4</mn></mrow></msup></math></span> state having <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mi>e</mi><mi>f</mi><mi>f</mi><mo>.</mo></mrow></msub><mo>=</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></math></span> and a Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) of 198 K using the Heisenberg Hamiltonian model, which is up to the experimental observations. The easy magnetic axis is the [010] (<em>b</em>-axis) having a giant magnetic anisotropy energy (MAE) constant of 1.7 × 10<span><math><msup><mrow></mrow><mrow><mn>8</mn></mrow></msup></math></span> erg/cm<span><math><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup></math></span>. Moreover, it is predicted that strain holds the FiM spin order as a magnetic ground state for the considered range of <span><math><mo>±</mo></math></span>8%. Notably, an electronic transition from Mott-insulating to a metallic state is established at a critical compressive strain of <span><math><mo>−</mo></math></span>8%, where the admixture of Ir 5<em>d</em> states appears at/around the Fermi level. On the other hand, <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> solely increases with the increase of tensile strain amplitude. Due to strong and weak hybridization, the spin/orbital magnetic moment value is reduced and enhanced as a function of compressive and tensile strains, respectively. Along with this, it is found that MAE/<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span> increases to 25%/18% and 15%/10% at <span><math><mo>−</mo></math></span>8% compressive and ＋8% tensile strains due to larger structural distortion than that of the unstrained one, which enhances the system potential for magnetic memory devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112410"},"PeriodicalIF":4.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653023","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}

{"title":"Effect of oxygen vacancies on enhancing the photo-catalytic activity, photo-luminescence and electronic structure properties of nanostructured Y-doped CeO2","authors":"M. Kiran ,&nbsp;N.S. Leel ,&nbsp;M.K. Kumawat ,&nbsp;B. Dalela ,&nbsp;P.A. Alvi ,&nbsp;Shalendra Kumar ,&nbsp;A. Sharma ,&nbsp;S. Dalela","doi":"10.1016/j.jpcs.2024.112438","DOIUrl":"10.1016/j.jpcs.2024.112438","url":null,"abstract":"<div><div>The exceptional characteristics of CeO₂ and Ce_1-xY_xO₂ (x = 0.03, 0.05 and 0.07) nanoparticles were reported in the manuscript supporting that Y³⁺replaces Ce³⁺/Ce⁴⁺leads to oxygen vacancies formation. The results of XRD measurements revealed FCC structure of decreased crystallite size of CeO₂ with improved crystallinity. To investigate the surface morphology, HRTEM and SAED patterns were performed. EDX analyses were undertaken to discuss the elemental and compositional characteristics. The absorption spectra using UV–Vis–NIR spectroscopy were analyzed and red shifted absorbance was found to enhance with decreasing band gap values for increased Y doping. The Photoluminescence spectra depicted various emissions representing the development of various defects and oxygen vacancy with incorporation of Y content in the lattice with CCT values below 4000 K to be classified as warm yellow light for indoor applications. The development of oxygen vacancies in the CeO₂ lattice was further supported by XPS measurements for core levels Ce 3d, O 1s and Y 3d. Furthermore, the XPS measurements also reported the valence states of elements, Ce with 3+ and 4+, Y with 3+ and O with 2- along with charged oxygen vacancies. The photo-catalytic analysis revealed that Y-doped CeO₂ nanoparticles show better degradation using a variety of characterization. A degradation mechanism that illustrates the impact of oxygen vacancies created by Y-doping on the photo-degradation process has been proposed. The novelty of Y-doped CeO₂ nanoparticles stems from their improved photo-catalytic activities, which are linked to structural changes and the formation of oxygen vacancies. This doping considerably affects the electrical structure, resulting in better light absorption and less electron-hole recombination. The detailed outcomes of present study suggested the use of Y-doped CeO₂ nanoparticles in optoelectronics, spintronics devices and photo-catalyst applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112438"},"PeriodicalIF":4.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653426","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}

{"title":"First principles investigation of structural, electronic, optical, transport properties of double perovskites X2TaTbO6 (X= Ca, Sr, Ba) for optoelectronic and energy harvesting applications","authors":"Mudassir Ishfaq ,&nbsp;Muniba Urooj ,&nbsp;Muhammad Sajid ,&nbsp;Khawar Ismail ,&nbsp;Rimsha Baqeel ,&nbsp;Ejaz Ahmad Khera ,&nbsp;Rajwali Khan ,&nbsp;Sattam Al Otaibi ,&nbsp;Khaled Althubeiti ,&nbsp;Hassan Ali ,&nbsp;Ghulam Murtaza ,&nbsp;Muhammad Jamil","doi":"10.1016/j.jpcs.2024.112432","DOIUrl":"10.1016/j.jpcs.2024.112432","url":null,"abstract":"<div><div>Structural, electrical, optical, thermoelectric response of X₂TaTbO₆ (X = Ca, Sr, Ba) double perovskites oxides are studied by using WIEN2k that is based on quantum mechanical calculations employing PBE-GGA approximation under the framework of DFT. We present electronic attributes including band gaps and density of states, and explain the electronic properties of all three oxide double perovskite materials which proved that they belong to directly forbidden band gap materials family. The cubic compounds Ba₂TaTbO₆, Sr₂TaTbO₆, and Ca₂TaTbO₆ have respective direct band gaps of 2.35 eV, 2.15eV, and 2.25 eV. Optical conductivity σ(ω), reflection R(ω), complex dielectric constants, refractive index ƞ(ω), absorbance α(ω), loss parameter L(ω) and extinction coefficient K(ω) are all utilized to explore light dependent characteristics of studied compounds. Thermoelectric parameter like, Number of Seebeck effect (S), charge carrier (n), magnetic susceptibility, power factor (PF), electrical conductivity (σ/t), thermal conductivity K/t, and heat capacity are key characteristics for materials to study its ability of thermal behavior. These thermoelectric parameters were determined by using BoltzTraP code. By studying the numbers on various material properties, scientists are uncovering new possibilities for creating sustainable materials for sustainable gadgets.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112432"},"PeriodicalIF":4.3,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653194","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}

{"title":"First principle study of electronic, optoelectronic, and thermoelectric properties of zintl phase alloys BaAg2X2 (X = S, Se, Te) for renewable energy","authors":"Omar Zayed ,&nbsp;Ghulam M. Mustafa ,&nbsp;Fawziah Alhajri ,&nbsp;G.I. Ameereh ,&nbsp;Tariq M. Al-Daraghmeh ,&nbsp;Bisma Younas ,&nbsp;Majed Y. Almashnowi ,&nbsp;N. Sfina ,&nbsp;Q. Mahmood","doi":"10.1016/j.jpcs.2024.112430","DOIUrl":"10.1016/j.jpcs.2024.112430","url":null,"abstract":"<div><div>Novel Zintl phases exhibiting promising thermoelectric properties have garnered considerable traction, largely attributed to the accuracy of computational estimates. In the present investigation, the density functional theory-based WIEN2k code is employed to analyze the structural, optoelectronic, and transport behavior of the BaAg₂X₂ (X = S, Se, Te) Zintl phase. All these compositions belong to the stable trigonal phase with nominal expansion in the unit cell with the replacement of S with Se and Te. A negative value of enthalpy of formation of −2.30, −2.0, and −1.80 for BaAg₂S₂, BaAg₂Se₂, and BaAg₂Te₂, respectively, assures their thermodynamic stability. These compositions demonstrate dynamic stability, as evidenced by the nonexistence of negative (-ve) frequency values in their phonon spectra. Increasing the size of chalcogens enhances the spin-orbit coupling and reduces the bandgap value from 2.10 to 1.55 eV. The examination of optical response suggests that studied compositions display high absorption and low energy loss in the visible range, rendering them suitable for optoelectronic devices. The temperature-dependent transport behavior is computed using BoltzTrap code, and the RT value of power factor is recorded as 0.89 × 10¹¹, 0.65 × 10^11, and 0.54 × 10¹¹ Wm^{− 1}K^{− 2} for BaAg₂X₂ (X = S, Se, Te). A high power factor value at elevated temperatures indicates the promising efficacy of studied compositions in thermoelectric device applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112430"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653193","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}

{"title":"Study of structural, magnetic, and thermoelectric properties of rare earth-based CdCe2X4 (X = S, Se, Te) spinels for Spintronic and energy harvesting applications","authors":"Q. Mahmood ,&nbsp;Ghulam M. Mustafa ,&nbsp;Bisma Younas ,&nbsp;S. Bouzgarrou ,&nbsp;A.I. Aljameel ,&nbsp;Mohsenah H.J. Mashniwi ,&nbsp;Majed Y. Almashnowi ,&nbsp;N. Sfina","doi":"10.1016/j.jpcs.2024.112433","DOIUrl":"10.1016/j.jpcs.2024.112433","url":null,"abstract":"<div><div>Controlling the spin degree of freedom in electronics paves the way for novel approaches to employ, relocate, and store data at accelerated rates. In this regard, an in-depth examination of the structural, electronic, magnetic, and transport behaviour of CdCe₂×₄ (X = S, Se, Te) is undertaken. It is observed that ferromagnetic states exhibit higher energy release compared to antiferromagnetic states. Room temperature ferromagnetism is characterized by the T_c and spin-polarized density of states. The underlying mechanism in ferromagnetic behaviour is elicited in terms of crystal field energy, double exchange mechanism, exchange energies, and constants. The magnetic moment shift from Ce to other NM sites (Cd, X) is identified as a mechanism sustaining ferromagnetic character through electron exchange, thereby preventing clustering. Furthermore, the temperature-dependent thermoelectric properties are investigated, encompassing electrical and thermal conductivity, Seebeck coefficient, and power factor, recommending exploration of spinels as potential candidates for sustainable energy devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112433"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653062","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}

{"title":"Electronic, magnetic and optical properties of (Fe, Mn, Cr) co-doped Janus monolayer SnSSe","authors":"Cheng Qian ,&nbsp;Bin Xu ,&nbsp;Qinglin Liu ,&nbsp;Wenxu Zhao ,&nbsp;Qiong Yang ,&nbsp;Yusheng Wang ,&nbsp;Minglei Zhang ,&nbsp;Lin Yi","doi":"10.1016/j.jpcs.2024.112423","DOIUrl":"10.1016/j.jpcs.2024.112423","url":null,"abstract":"<div><div>Based on first principles, we have investigated the electronic structure, magnetic and optical properties of monolayer Janus SnSSe mono and co-doped Fe, Mn, Cr atoms. Without doping, the monolayer SnSSe is a nonmagnetic semiconductor, and with the doping of Fe, Mn, and Cr atoms, the bandgap of the monolayer SnSSe decreases significantly and succeeds in generating magnetic moments in the range of 2.18 μB–5.88 μB. We have specifically investigated five possible configurations of (Fe, Mn), (Fe, Cr) and (Mn, Cr) co-doping, and the results show that the (Fe, Mn) co-doped systems tend to be FM, and the different doped configurations of the (Fe, Cr) system and the Mn–Cr system have different couplings, and that most of the magnetic properties of the doped systems originate from the d-orbitals of the TM atoms, with a small fraction originating from the p-orbitals of the S atoms and Se atoms. The calculation of optical properties shows that the doping of TM atoms improves the absorption intensity of SnSSe in the visible range to a certain extent. Our study shows that the introduction of appropriate dopants is beneficial to improve the magnetic and optical properties of monolayer SnSSe, and our study is expected to provide theoretical guidance for the fabrication of SnSSe-based optoelectronic devices and spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112423"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653022","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}

{"title":"Strain effect on the physical properties of novel Mg3NI3 perovskite material: First principle DFT analysis","authors":"I.K. Gusral Ghosh Apurba ,&nbsp;Md Rasidul Islam ,&nbsp;Md Shizer Rahman ,&nbsp;Nazia Iram ,&nbsp;Md Ferdous Rahman ,&nbsp;Sohail Ahmad","doi":"10.1016/j.jpcs.2024.112435","DOIUrl":"10.1016/j.jpcs.2024.112435","url":null,"abstract":"<div><div>Inorganic perovskite-based substances have become a major attraction to solar technology. Inorganic cubic <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> perovskites have generated a heap of fascination owing to their distinctive optical, electrical, and structural features. The photovoltaic and optoelectronic industries prioritize lead-free, atomically tailored metal halide perovskites due to the need to address lead (Pb) toxicity and instability. This study assessed the optical, structural, and electrical parameters of Pb-free inorganic halide perovskites <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> as a function of biaxial compressive and tensile strain, leveraging first-principles density-functional theory (FP-DFT). Refractive index, absorption coefficient, reflectivity, dielectric function, and tolerance factor are a few additional optical parameters that are computed and processed. The bandgap of the planar <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> molecule is 0.412 eV (PBE) when SOC is not applied. The bandgap reduces to 0.363 eV (PBE) at its Γ(gamma) and R-point when the subjective SOC effect is taken into consideration. This compound's bandgap will narrow under tensile strain and expand under compressive strain, depending on whether the SOC effect is applied or not. Several elastic factors are anticipated, including the bulk modulus, Pugh's ratio, elastic constants, anisotropic factors, and Poisson's ratio. Electronic property calculations using band mechanism and density of states (DOS) suggest that <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> have a bandgap that is indirect and semiconductive. The elastic properties of this material were found to be mechanically stable, anisotropic, and ductile. In the photon energy range suitable for solar cells, the spikes in the dielectric constant of <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> are seen. Our findings point to the prospect of <span><math><mrow><msub><mtext>Mg</mtext><mn>3</mn></msub><mi>N</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> as a non-toxic, high-performance, low-cost material for implementation in solar cells and different semiconductor devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112435"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653425","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}

{"title":"Exploring new lead-free halide perovskites RbSnM3 (M = I, Br, Cl) and achieving power conversion efficiency > 32 %","authors":"Md. Harun-Or-Rashid ,&nbsp;Md. Ferdous Rahman ,&nbsp;Mongi Amami ,&nbsp;Lamia Ben Farhat ,&nbsp;Md. Monirul Islam ,&nbsp;Abdellah Benami","doi":"10.1016/j.jpcs.2024.112437","DOIUrl":"10.1016/j.jpcs.2024.112437","url":null,"abstract":"<div><div>Lead-free ABX₃ inorganic perovskites, where A = Cs, Rb; B<img>Sn, Ge; and X = I, Br, Cl, have recently gained significant attention due to their remarkable optical, structural, and electronic properties, as well as their potential for solar cell applications. In this study, we thoroughly examined the optical, structural, and electronic properties of RbSnM₃ (M = I, Br, Cl) perovskites through first-principles calculations and explored their application in a HTL-free solar cell structure using SCAPS-1D. Our analysis revealed that RbSnI₃, RbSnBr₃, and RbSnCl₃ have direct band gaps of 0.828, 0.988, and 1.242 eV, respectively, using the HSE functional. The electron charge distribution indicates a strong ionic bond between Rb and the halides, as well as a significant covalent bond between Sn and the halides. Additionally, we calculated optical properties such as electron loss function, absorption coefficients, and the real and imaginary parts of the dielectric functions. We also explored the photovoltaic performance of RbSnM₃ absorbers paired with a SnS₂ ETL layer, investigating different thicknesses, defect densities, doping concentrations, and interface defect densities. The highest power conversion efficiencies (PCE) achieved were 26.38 %, 29.79 %, and 32.53 % for RbSnI₃, RbSnBr₃, and RbSnCl₃ absorber layers, respectively, when paired with a SnS₂ ETL. Overall, RbSnCl₃ stands out as a highly promising absorber material for future photovoltaic devices, especially when combined with the SnS₂ ETL layer.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112437"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653026","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}

{"title":"A comparative numerical simulation study of CIGS solar cells with distinct back surface field layers for enhanced performance","authors":"Alok Kumar,&nbsp;Sushama M. Giripunje","doi":"10.1016/j.jpcs.2024.112436","DOIUrl":"10.1016/j.jpcs.2024.112436","url":null,"abstract":"<div><div>The objective of this study is to explore the impact of various back surface field (BSF) layers including copper aluminium oxide (CuAlO₂), Copper Antimony Sulphide (CuSbS₂), Formamidinium tin triiodide (FASnI₃), poly (3-hexylthiophene) P3HT to boost the output of conventional baseline CIGS solar cells structured. The device performance increases because of the minimized surface recombination velocity through heavily doped BSF layers, which increases the electric field at the rear contact. Among all proposed BSF layers CuAlO₂ gives the best photoconversion efficiency (η) of 24.61 % followed by fill factor (FF) of 83.11 %, short circuit current density (J_SC) of 35.87 mA/cm², and open circuit voltage (V_OC) of 0.82 V with quantum efficiency (QE) of ∼92 % for the whole visible range with the onset happening at ∼ 560 nm, thanks to the enhancement of carrier collection when BSF layer is incorporated. The novelty in this work is that for the first time with the CuAlO₂ BSF layer, 24.61 % efficiency is reported at 1 μm CIGS layer thickness. We also examined how different BSFs affect the PV performance of the devices. The effect of temperature, the doping concentration of the BSFs, varying gallium proportion, JV &amp; QE analysis, band diagram, and radiative recombination coefficient are varied to observe their impact on the PV parameters. This research introduces novel CIGS/CdS heterojunction configurations using various BSF layers to enhance efficiency, supporting the advancement of ultrathin, flexible, and tandem solar cell applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112436"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653024","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}