Journal of Physics and Chemistry of Solids最新文献

{"title":"Novel S-scheme derived Mo–Bi2WO6/WO3/Biochar composite for photocatalytic removal of Methylene Blue dye","authors":"Anchal Rana ,&nbsp;Sonu Sonu ,&nbsp;Vatika Soni ,&nbsp;Akshay Chawla ,&nbsp;Anita Sudhaik ,&nbsp;Pankaj Raizada ,&nbsp;Tansir Ahamad ,&nbsp;Pankaj Thakur ,&nbsp;Sourbh Thakur ,&nbsp;Pardeep Singh","doi":"10.1016/j.jpcs.2024.112385","DOIUrl":"10.1016/j.jpcs.2024.112385","url":null,"abstract":"<div><div>Presently, the distinct charge transport and interface interaction of the S-scheme heterojunction has garnered significant interest. Herein, a S-scheme-based charge transportation Mo-doped Bi₂WO₆/WO₃/Biochar heterojunction was synthesized in situ using a coprecipitation technique to improve methylene blue adsorption and photocatalytic reactive oxygen species production. The doped Mo altered the band gap of Bi₂WO₆ to increase light absorption, which can facilitate electron-hole separation and transfer. Likewise, the S-scheme band structure improved sunlight utilization, enhanced the reduction and oxidation power of photogenerated electrons, and boosted charge carrier separation and transfer. Thus, due to the synergetic impact of doping and the S scheme band structure, the photocatalysts efficiently eliminated Methylene blue up to 87.5 % in 30 min of photoirradiation. Fabricated heterojunction Mo–Bi₂WO₆/WO₃/Biochar photocatalyst have highest Kapp values 0.02816 min⁻¹ while Mo–Bi₂WO₆/WO₃, Mo–Bi₂WO₆, Bi₂WO₆, and WO₃ photocatalysts have 0.02816, 0.02273, 0.01527, 0.00643, and 0.00735 min⁻¹, respectively which was 4.38 times greater than pristine Bi₂WO₆. The study offers a novel perspective for the in-situ production of S-scheme heterojunction with doping to remove different types of contaminants.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112385"},"PeriodicalIF":4.3,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537961","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 calculations to investigate physical properties of oxide perovskites LaBO3 (BMn, Fe) for thermo-spintronic devices","authors":"Abdessalem Bouhenna ,&nbsp;Ahmed Azzouz-Rached ,&nbsp;Wafa Mohammed Almalki ,&nbsp;Oussama Zeggai ,&nbsp;Nourreddine Sfina ,&nbsp;Nasir Rahman ,&nbsp;Mudasser Husain ,&nbsp;Mamoun Fellah ,&nbsp;YazenM. Alawaideh ,&nbsp;Muhammad Uzair","doi":"10.1016/j.jpcs.2024.112362","DOIUrl":"10.1016/j.jpcs.2024.112362","url":null,"abstract":"<div><div>Oxide perovskite LaBO₃ was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO₃ and LaFeO₃ exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (<em>Y</em>, <em>B</em>, and <em>G</em>) and Vickers hardness (<em>Hv</em>) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermo-spintronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112362"},"PeriodicalIF":4.3,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537965","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":"Probing half-metallicity in Mn2CoSi/Si(100) thin film structures using electrical transport measurements towards spintronic applications","authors":"Anadi Krishna Atul ,&nbsp;Indra Sulania ,&nbsp;R.J. Choudhary ,&nbsp;Neelabh Srivastava","doi":"10.1016/j.jpcs.2024.112391","DOIUrl":"10.1016/j.jpcs.2024.112391","url":null,"abstract":"<div><div>The structural, magnetic, and electronic transport properties of Mn₂CoSi (MCS) thin film have been studied to explore the possibility of half-metallicity of MCS Heusler alloy (HA) in thin film form. Grazing incidence X-ray diffraction (GIXRD) data indicated the presence of the rhombohedral crystal structure with a space group of R <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> (148). Spectrum fitting of X-ray reflectivity (XRR) suggests the deposited film has smooth surface with uniform density. Magnetic analysis reveals the ferrimagnetic nature of the film with a transition temperature well above the room temperature. Electric transport study of MCS thin film indicates the non-metallic behavior (&lt; 250 K) and metallic behavior (&gt; 250 K) in different temperature regimes. The persistence of half-metallicity across the entire temperature range is supported by the presence of T^7/2 terms in the resistivity data due to two-magnon scattering. Arrhenius equation fitting of the electrical resistivity data in the non-metallic regime results the activation energy of 4.98 meV. At room temperature, the electrical resistivity is 1.372 mΩ-cm which is consistent with the values reported previously for other well-known half-metallic HAs. The observed results of HA in thin film form seems encouraging to us which could find its applications as a magnetic electrode for future spintronics.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112391"},"PeriodicalIF":4.3,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537955","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":"Unveiling the recently synthesis noncentrosymmetric layered ASb3X2O12 (A = K, Rb, Cs, Tl; X = Se, Te) via first principles calculations","authors":"M. Hariharan,&nbsp;R.D. Eithiraj","doi":"10.1016/j.jpcs.2024.112388","DOIUrl":"10.1016/j.jpcs.2024.112388","url":null,"abstract":"<div><div>This study explores the structural, optical, and thermoelectric properties of non-centrosymmetric layered selenite and tellurite compounds KSb₃Se₂O₁₂, RbSb₃Se₂O₁₂, CsSb₃Se₂O₁₂, TlSb₃Se₂O₁₂, KSb₃Te₂O₁₂, RbSb₃Te₂O₁₂, CsSb₃Te₂O₁₂, TlSb₃Te₂O₁₂ to assess their potential for sustainable and renewable energy technologies. The selenite and tellurite compounds feature distinct non-centrosymmetric layered crystal structures, which are key to their unique optical and electronic properties. The materials display a layered structure without a center of symmetry, characterized by distinct atomic arrangements, and their band gaps vary depending on the constituent elements. For selenites, band gaps range from 2.97 eV to 3.19 eV, while for tellurites, they range from 2.75 eV to 3.02 eV, indicate their suitability for indirect semiconducting applications. The investigated materials exhibit high absorbance in the ultraviolet region, suggesting they are promising for solar cell applications. The energy loss function peaks at 14 eV, indicating minimal optical loss in the infrared and visible spectra. The static dielectric constants <em>ε</em>₁(0) were calculated, showing variations based on the elemental composition. The response of <em>ε</em>₂(ω) demonstrates strong interactions in the ultraviolet region, corresponding to electronic transitions from the valence to the conduction bands. Thermoelectric properties, evaluated with the BoltzTrap code using transport theory. The Seebeck coefficient of p-type semiconductors typically increases with temperature, but TlSb₃Se₂O₁₂ shows an even greater increase, suggesting enhanced thermoelectric properties. Both selenites and tellurites have rising electrical conductivities, with ASb₃Se₂O₁₂ peaking at 800 K. The Power Factor improves with temperature, reaching a peak for TlSb₃Se₂O₁₂. These compounds exhibit favorable electrical conductivity and power factor, suggesting potential applications in thermoelectric systems. The figure of merit (ZT) values spanning from 0.90 to 1.51, with a maximum ZT value of 1.41 at 800 K, TlSb₃Se₂O₁₂ shows great potential for high-temperature thermoelectric applications. These findings advance the understanding of non-centrosymmetric oxide materials and provide valuable insights for developing advanced materials for energy technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112388"},"PeriodicalIF":4.3,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537957","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":"Optimization of Sr3NCl3-based perovskite solar cell performance through the comparison of different electron and hole transport layers","authors":"Nondon Lal Dey ,&nbsp;Md. Shamim Reza ,&nbsp;Avijit Ghosh ,&nbsp;Hmoud Al-Dmour ,&nbsp;Mahbuba Moumita ,&nbsp;Md. Selim Reza ,&nbsp;Sabina Sultana ,&nbsp;Abul Kashem Mohammad Yahia ,&nbsp;Mohammad Shahjalal ,&nbsp;Nasser S. Awwad ,&nbsp;Hala A. Ibrahium","doi":"10.1016/j.jpcs.2024.112386","DOIUrl":"10.1016/j.jpcs.2024.112386","url":null,"abstract":"<div><div>Strontium Nitride Trichloride (Sr₃NCl₃) is a promising absorber material for solar cells due to its unique structural, electrical, and optical properties. We conducted a thorough investigation to scrutinize the structural, optical, and electronic characteristics and the photovoltaic efficiency of double-heterojunction solar cells utilizing Sr₃NCl₃ absorbers. Various metals were evaluated for the front and rear contacts to determine the optimal metal-semiconductor interface, with the study determining that silver (Ag) is the most suitable option for the front contact and nickel (Ni) for the back contact. The PV performance of innovative Sr₃NCl₃ absorber-based cell structures was evaluated with two different Hole Transport Layers (HTLs), MASnBe₃ and CBTS, alongside ZnO and WS₂ serving as the transition metal dichalcogenide (TMD) Electron Transport Layers (ETLs). This investigation examined a range of factors, such as layer thickness, operational temperature, doping density, defect densities at both the interfaces and within the bulk, carrier generation and recombination rates, quantum efficiency (QE), series versus shunt resistance, absorption coefficient, and current density-voltage (J-V) characteristics, utilizing the SCAPS-1D simulator software. Fine-tuning of both two HTL and ETL revealed that the highest power conversion efficiency (PCE) of 27.34 % with <em>J</em>_<em>SC</em> of 19.78 mA/cm², fill factor (FF) of 88.84 %, and <em>V</em>_<em>OC</em> of 1.56 V was achieved with MASnBe₃ HTL and ZnO ETL, while the lowest PCE of 25.55 %, with <em>J</em>_<em>SC</em> of 19.77 mA/cm², FF of 89.07 %, and <em>V</em>_<em>OC</em> of 1.45 V was obtained for CBTS HTL and WS₂ ETL, respectively. These findings highlight the promising potential of Sr₃NCl₃ absorbers with ZnO as ETL and MASnBe₃ as HTL for developing advanced perovskites heterostructure solar cells for enhanced performance in the future.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112386"},"PeriodicalIF":4.3,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537956","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 the structural, electronic, optical, mechanical and thermoelectric properties of copper based double perovskites Rb2YCuX6 (X=Br, I)","authors":"Fida Rehman ,&nbsp;Amina ,&nbsp;Noureddine Elboughdiri ,&nbsp;Iskandar Shernazarov ,&nbsp;A.M. Quraishi ,&nbsp;Q. Mohsen ,&nbsp;Vineet Tirth ,&nbsp;Ali Algahtani ,&nbsp;Hassan Alqahtani ,&nbsp;Rawaa M. Mohammed ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Moamen S. Refat ,&nbsp;N.M.A. Hadia ,&nbsp;Abid Zaman","doi":"10.1016/j.jpcs.2024.112382","DOIUrl":"10.1016/j.jpcs.2024.112382","url":null,"abstract":"<div><div>Recently advances in perovskites materials have highlighted their exceptional photoelectric properties, sparked substantial scientific interest and felled effort to identify new perovskite variants with improved stability and environment friendliness. These materials are emerging as promising candidates for efficient solar light harvesting. In our study, we utilize first principle calculations grounded in Density Functional Theory (DFT) to explore the structural, electronic, mechanical, optical and thermoelectric characteristics of Rb₂YCuX₆ (X = Br, I) for advance solar cell and thermoelectric applications and support the advancement of environmentally sustainable perovskites materials. Materials with stable cubic perovskite structures are found to exhibit structural stability as determined by the tolerance factor. The thermodynamic stability is verified by computing the formation energy. Phonon dispersion curve is calculated to confirm the dynamic stability. The examination of electronic properties shows that for Rb₂YCuBr₆ and Rb₂YCuI₆ have semiconducting nature. Band gaps for Rb₂YCuBr₆ and Rb₂YCuI₆ have been determined to be 2.28 eV and 2.21 eV, respectively. Elastic constants measurement confirms the mechanical stability and reveals that they are anisotropic and ductile. In the visible and near-visible wavelength range, both materials exhibit strong optical absorption. Furthermore, we calculated the thermoelectric properties of both materials. The maximum Seebeck coefficient of 1.55 × 10⁻³ V/K is found for both materials at room temperature. Based on the research, these materials may make the finest choices for thermoelectric and optoelectronic applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112382"},"PeriodicalIF":4.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438215","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":"Ionic conduction and cathodic properties of CaMO3 (M=Fe and Mn) electrode materials via molecular dynamics and first-principles simulations","authors":"Rachita Panigrahi,&nbsp;Bhabani S. Mallik","doi":"10.1016/j.jpcs.2024.112384","DOIUrl":"10.1016/j.jpcs.2024.112384","url":null,"abstract":"<div><div>Calcium-ion(Ca-ion) batteries are gaining ever-increasing attention for next-generation energy storage systems due to affordability, highly abundant, high energy density, high theoretical capacity, and low redox potential close to Li-ion. In this work, we deployed the first-principles and classical molecular dynamics simulations to investigate the electronic and diffusive properties of isostructural ternary perovskite CaMO₃ (M = Fe and Mn). The transport properties at various temperatures from ion dynamics and electronic properties of CaMO₃ perovskites are examined using classical molecular dynamics and quantum mechanical simulations, respectively. We present the microscopic origin of the diffusion of multivalent ions like Ca²⁺ within the crystal structure of perovskite material and the effects of two transition metals, manganese and iron. Dynamic studies of Ca-ions were performed using molecular dynamic simulation, which depicts the diffusivity and conductivity of Ca-ion in CaMO₃ material. We find that the diffusivity in both the crystals increases with temperature; as a result, conductivity increases. Among both the crystals, CaFeO₃ requires less activation energy for diffusion and ionic conduction than CaMnO₃. Using density functional theory, we calculated specific capacity, electronic density of states, phase stability and equilibrium cell voltage, and charge transfer process during intercalation-deintercalation from first-principles calculations. The electronic behavior of these materials show that CaFeO₃ has better electronic and transport properties than CaMnO₃.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112384"},"PeriodicalIF":4.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446757","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":"The incorporation of armchair and zigzag boron nitride nanoribbons in graphene monolayers: An examination of the structural, electronic, and magnetic properties","authors":"T. Guerra ,&nbsp;Isaac M. Félix ,&nbsp;D.S. Gomes ,&nbsp;J.M. Pontes ,&nbsp;S. Azevedo","doi":"10.1016/j.jpcs.2024.112376","DOIUrl":"10.1016/j.jpcs.2024.112376","url":null,"abstract":"<div><div>The opening of an energy gap and generating magnetism in graphene are certainly the most significant and urgent topics in your current research. The majority of proposed applications for it require the ability to modify its electronic structure and induce magnetism in it. Here, using first-principles calculations utilizing the PBE and HSE06 functionals, we examine the structural, energetic, electronic, magnetic, and phonon transport characteristics of armchair graphene and boron nitride nanoribbons (aGNRs and aBNNRs), and zigzag graphene and boron nitride nanoribbons (zGNRs and zBNNRs) with varying widths. We shall emphasize the impact of incorporating aBNNRs and zBNNRs of varying widths into graphene monolayers (GMLs). The findings suggest that zBNNRs are easier to insert into GMLs than aBNNRs. A study of the average formation energies of graphene and boron nitride nanoribbons reveals that BNNRs have a formation energy that is at least twenty times greater than GNRs. We have observed energy gaps that can be classified into three distinct families in aGNRs, aBNNRs, and aBNNRs inserted into GML. In the zGNRs and zBNNRs inserted in GML, depending on the width, different magnetic orderings (antiferromagnetic, ferrimagnetic, and ferromagnetic), and electronic behaviors are observed (metallic, semimetallic, semiconductor, and topological insulator).</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112376"},"PeriodicalIF":4.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142446758","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":"Reduction of carbon dioxide to methane and ethanol on the surface of graphyne-like boron nitride (BNyen) monolayer: A DFT study","authors":"Mohamed J. Saadh ,&nbsp;Ahmed Mahal ,&nbsp;Maha Mohammed Tawfiq ,&nbsp;Abbas Hameed Abdul Hussein ,&nbsp;Aseel Salah Mansoor ,&nbsp;Usama Kadem Radi ,&nbsp;Ahmad J. Obaidullah ,&nbsp;Parminder Singh ,&nbsp;Ahmed Elawady","doi":"10.1016/j.jpcs.2024.112380","DOIUrl":"10.1016/j.jpcs.2024.112380","url":null,"abstract":"<div><div>Recently, scientists have created a novel type of boron nitride material known as BNyen. This material is similar in structure to Graphyne and has a higher N:B ratio than traditional boron nitride due to the addition of boron and nitrogen connecting segments within its units. This material has been studied for its potential as a photocatalyst for reduction of CO₂ using DFT approaches. Optical and electronic attributes of BNyen suggest that it has a wider visible-light range and a band gap of 5.69 eV. By adding boron to BNyen, patial distributions of LUMO and HOMO indicate that π network has been extended, resulting in significantly greater photocatalytic efficiency. Upon the adsorption of CO₂ on BNyen monolayer, the band gap significantly decreases, indicating a strong interaction between the BNyen and CO₂. DFT computations were employed to explore the mechanism of CO₂ reduction to a single carbon product catalyzed by BNyen. Based on the ΔG values, the optimized pathway for this reduction is from CO₂ to CH₄. Additionally, the potential formation of di-carbon products was considered, and based on the free energy values, CH₃CH₂OH is identified as the final di-carbon product. The Gibbs free energies for potential CO₂ reaction pathways on BNyen were calculated, revealing that CO₂ can be reduced to CH₄ with a low limiting potential of −0.37 V and to CH₃CH₂OH with a low limiting potential of −0.57 V, both processes being powered by solar energy. In CO₂RR, the competing hydrogen evolution reaction (HER) must be considered. The free energy of HER (ΔG = 0.96 eV) is significantly higher than the ΔG of the rate-determining steps for the mono-carbon product (0.37 eV) and the di-carbon product (0.57 eV) on BNyen. Therefore, BNyen effectively suppresses HER during the CO₂RR process. This research can serve as a valuable guide for developing novel types of BNyen as appropriate photocatalysts for CO₂ reduction reactions (CO₂RR).</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112380"},"PeriodicalIF":4.3,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438124","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":"The optical and thermoelectric properties of layer structured Ba2XS4 (X = Zr, Hf) for energy harvesting applications","authors":"Mst A. Khatun ,&nbsp;M.H. Mia ,&nbsp;M.A. Hossain ,&nbsp;F. Parvin ,&nbsp;A.K.M.A. Islam","doi":"10.1016/j.jpcs.2024.112381","DOIUrl":"10.1016/j.jpcs.2024.112381","url":null,"abstract":"<div><div>The main objective of this research is to provide a comprehensive insight into the optical and thermoelectric properties of layer structured Ba₂<em>X</em>S₄(<em>X</em> = <em>Zr, Hf</em>) for energy harvesting applications using Density Functional Theory (DFT) and semiclassical Boltzmann transport theory. There is a good match between the computed lattice parameters and the available experimental data. Both compounds are thermodynamically and mechanically stable and they are soft, ductile, machinable, and elastically anisotropic. The indirect band gaps are found to be 1.03 eV for Ba₂<em>Zr</em>S₄ and 1.48 eV for Ba₂<em>Hf</em>S₄. Both compounds possess a mixture of ionic and covalent bonding confirmed by charge density distribution and Mulliken bond population analysis. The maximum absorption is in the ultraviolet regions (<span><math><mrow><mrow><mo>∼</mo><mn>13.6</mn><mspace></mspace><mtext>eV</mtext></mrow><mo>)</mo></mrow></math></span> of light spectra. The total thermal conductivity increases with temperature due to increasing trend of electronic thermal conductivity. The total thermal conductivity at 700 K along <em>c</em>-axis is 4.6 (6.1 W/mK) for Ba₂<em>Zr</em>S₄ (Ba₂<em>Hf</em>S₄). For <em>p</em>-type Ba₂<em>Zr</em>S₄ (Ba₂<em>Hf</em>S₄), power factor (PF) is about 7 (5.7) mW/mK², whereas for <em>n</em>-type it is about 4 (3.9) mW/mK² at 700 K along <em>c</em>-axis. The power factors of the studied compounds are much higher than those of the reported GeTe and SnSe which would create great interest for further study. The predicted <em>ZT</em> values at 700 K for <em>p</em>-type Ba₂ZrS₄ and Ba₂HfS₄ are 0.7 and 0.6, respectively. These values may further be improved through reduction of thermal conductivity and tuning ductility employing known suitable strategies such as alloying and nano-structuring. Finally, Ba₂ZrS₄ and Ba₂HfS₄ can be considered new eco-friendly alternatives to previously studied toxic lead-based thermoelectric materials. Their unique advantages of high thermodynamic stability, non-toxic nature and high performance make them strong candidate for sustainable energy solutions.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112381"},"PeriodicalIF":4.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142438254","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}