Journal of Physics and Chemistry of Solids最新文献

{"title":"Ab initio calculation of the effect of phosphorus substitution on MgAl2S4 monolayer for electrocatalytic and water-splitting applications","authors":"Tarik Ouahrani ,&nbsp;David Dell’Angelo ,&nbsp;Ali Esquembre Kučukalić ,&nbsp;Reda M. Boufatah ,&nbsp;Michael Badawi ,&nbsp;Alfonso Muñoz ,&nbsp;Daniel Errandonea","doi":"10.1016/j.jpcs.2025.112880","DOIUrl":"10.1016/j.jpcs.2025.112880","url":null,"abstract":"<div><div>Identifying efficient catalysts for photoelectrochemical water splitting is crucial to reducing our reliance on fossil fuels. Strategies such as doping are commonly employed to enhance catalytic activity. In this work, we investigate the effect of substituting one aluminum atom with a phosphorus atom in a single-layer MgAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> structure. We also analyze the active sites for both the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) using density functional theory (DFT). Our results reveal that the Pourbaix diagram indicates the P@MgAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> structure is stable in acidic media for HER and in alkaline media for OER. Moreover, the presence of the phosphorus atom significantly enhances both reactions by modifying the local electronic structure. This substitution not only improves catalytic performance but also yields an optimal band gap and band alignment suitable for water splitting. Overall, our findings suggest that phosphorus-doped MgAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>S<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> is a promising candidate for photoelectrochemical water splitting applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112880"},"PeriodicalIF":4.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471882","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":"Construction of CZTS laminated PSCs with efficient and stability: Further optimization based on SCAPS-1D and first principle studies","authors":"Mingze Ou ,&nbsp;Nan Zhao ,&nbsp;Hengzhong Chen ,&nbsp;Zhou Shi ,&nbsp;Bin Chen ,&nbsp;Mei Ma ,&nbsp;Kai Huang ,&nbsp;Ping He ,&nbsp;Jiang Wu ,&nbsp;Yang Ling","doi":"10.1016/j.jpcs.2025.112944","DOIUrl":"10.1016/j.jpcs.2025.112944","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) have received more and more attention because they have the following advantages, such as good photoelectric conversion effect, simple preparation process and sufficient raw materials. Laminated PSCs have high power conversion efficiency (PCE), light weight, thin thickness, large flexibility, translucency, good low light effect, color can be customized and so on. But its technological maturity still needs to be improved. The addition of sulfur in chalcogenides may change the structure and performance of perovskites. The introduction of sulfur atoms may affect the crystal structure of perovskites. SCAPS-1D and DFT are used to study the performance of a layered PSCs device with chalcogenide compounds CZTS (Cu₂ZnSnS₄) and CNGS (Cu₂NiGeS₄) as absorption layers is provided. The material characteristic of the absorb layer were analyzed and calculated by VASP software, and the property of the cells was optimized by SCAPS-1D. The setting of IDL layer is improved, which provides enlightenment for future work. Innovative applications without etl layers reduce costs while increasing efficiency. The PCE and FF of the optimized structure reached 30.22 % and 82.28 %.In this work, VASPKIT is used to process and analyze the data in the first-principle calculation, and further study the internal mechanism of the absorption layer, which lays a foundation for the further development of the material in the future. What is exciting is that the device has wonderful stability at extreme temperatures. These results indicate that the superposed perovskite solar cells provide inspiration for the work of subsequent researchers.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112944"},"PeriodicalIF":4.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144331028","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":"Simulated annealing algorithm-assisted SCAPS-1D design enables 27.04 % efficiency in dual-absorber perovskite solar cells","authors":"Xiangde Li ,&nbsp;Dian Jin ,&nbsp;Qinmiao Yu ,&nbsp;Jiang Zhao","doi":"10.1016/j.jpcs.2025.112953","DOIUrl":"10.1016/j.jpcs.2025.112953","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) are redefining the trade-off between cost and performance in photovoltaic technologies, owing to their high optical absorption coefficients and compatibility with low-temperature solution processing. In this study, a dual-absorber PSC architecture is developed utilizing CsBi₃I₁₀ (CBI) and Cs₂SnI₆ (CSI), selected for their intrinsic stability and low toxicity, achieving an initial power conversion efficiency (PCE) of 12.50 %. The suitability of the charge transport layers is assessed through analysis of valence and conduction band alignments, complemented by a detailed examination of the optical absorption characteristics of each functional layer. To enhance device performance, a hybrid optimization approach combining SCAPS-1D with a simulated annealing algorithm (SAA) is employed to fine-tune the thicknesses of both absorber and transport layers. Stepwise regression is leveraged to construct the objective function for SAA, enabling multivariate optimization and overcoming the conventional SCAPS-1D limitation to single-variable tuning. Following this optimization, the PCE improves to 15.75 %, with performance metrics closely matching simulation predictions. Further refinements in absorber properties—specifically interface trap density, bandgap, carrier concentration, and bulk trap levels—push the simulated PCE to 30.45 %. Subsequently, the PCE was adjusted to 27.04 % through the incorporation of discussions on resistance and illumination intensity, with the further evaluated under varying operational conditions, including temperature, spectral distribution, and capacitance. The dual-absorber configuration significantly extends the spectral response and facilitates efficient charge transport. Conversely, low shunt resistance should be circumvented to mitigate performance degradation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112953"},"PeriodicalIF":4.3,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322574","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":"Computational simulation and designing of highly efficient chalcogenide BaZrS3-based perovskite solar cells utilizing hole and electron transport materials using SCAPS","authors":"Ahmed Sowayan ,&nbsp;Sabbah Ataya ,&nbsp;Ahmed A. El-Naggar ,&nbsp;Lotfy A. Lotfy ,&nbsp;Ahmed M. Eid ,&nbsp;M. Ismail ,&nbsp;Mohamed Nasser ,&nbsp;Joy Djuansjah ,&nbsp;Mahmoud Abdelfatah ,&nbsp;Swellam W. Sharshir ,&nbsp;Abdelhamid El-Shaer","doi":"10.1016/j.jpcs.2025.112956","DOIUrl":"10.1016/j.jpcs.2025.112956","url":null,"abstract":"<div><div>Perovskite solar cells have gained a lot of attention in photovoltaic research because they offer high efficiency while keeping manufacturing costs low. In this study, we explore a novel solar cell configuration using the emerging chalcogenide material BaZrS₃ as the light absorber. By employing the SCAPS-1D simulation software, we aimed to enhance device efficiency through thoughtful tuning of both electron and hole transport layers. The cell design features a transparent front contact made of fluorine-doped tin oxide (FTO), titanium dioxide (TiO₂) as the electron transport layer, BaZrS₃ as the light-absorbing layer, copper oxide (CuO) as the hole transport layer, and gold (Au) as the back contact. We systematically adjusted important factors like carrier concentration, layer thickness, and bandgap to find the best conditions for building these cells. The optimized device achieved a high power conversion efficiency of 33.65 %, with an open-circuit voltage (V_oc) of 1.362 V, a short-circuit current density (J_sc) of 27.86 mA/cm², and a fill factor (FF) of 88.7 %, demonstrating a well-balanced enhancement of these parameters. This work incorporates the effects of series and shunt resistances as well as operating temperature variations, providing a comprehensive and realistic assessment of device performance. The findings highlight the strong potential of BaZrS₃-based perovskite solar cells as cost-effective, scalable, and highly efficient photovoltaic solutions.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112956"},"PeriodicalIF":4.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144331029","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":"I4‾m2-C64:A novel large-cell light metallic carbon allotrope with an sp2-sp3 hybrid bonding network","authors":"Jian-Li Ma ,&nbsp;Cheng-Di Qi ,&nbsp;Qun Wei ,&nbsp;Ze-Qing Guo ,&nbsp;Wei-Wen Wang ,&nbsp;Jian-Ping Zhou","doi":"10.1016/j.jpcs.2025.112952","DOIUrl":"10.1016/j.jpcs.2025.112952","url":null,"abstract":"<div><div>A novel large-cell metallic carbon phase was proposed by combining crystal structure prediction techniques with first-principles calculations. The newly proposed metallic carbon phase belongs to a tetragonal structure (space group: <em>I</em> <span><math><mrow><mover><mn>4</mn><mo>‾</mo></mover></mrow></math></span> <em>m</em>2), with 64 carbon atoms per unit cell. It possesses a mixture of <em>sp</em>² and <em>sp</em>³ hybridized bonds and a mass density only two-thirds that of diamond. The energy, phonon frequency, and elastic constants confirm the thermodynamical, dynamic, and mechanical stabilities of the new carbon phase, respectively. Electronic band structure calculations disclose that it exhibits metallic behavior. This novel low-density metallic carbon phase has great potential for application in electronics, aerospace, and other related fields.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112952"},"PeriodicalIF":4.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322570","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":"DFT-based investigation of silicon diboride (SiB2) monolayer as a promising anode material for alkali metal-ion batteries","authors":"Muhammad Akbar ,&nbsp;Swera Khalid ,&nbsp;Muhammad Shafique Danish ,&nbsp;Saleh S. Alarfaji ,&nbsp;Muhammad Isa Khan","doi":"10.1016/j.jpcs.2025.112946","DOIUrl":"10.1016/j.jpcs.2025.112946","url":null,"abstract":"<div><div>Silicon diboride (SiB₂) is a newly formed 2D monolayer material with metallic characteristics and a unique graphene-like structure; these features make it an attractive candidate for electrochemical applications. To investigate SiB₂'s feasibility as an anode of alkali-metal-ion batteries, we adopted density functional theory (DFT) based first-principles calculations in this research. The stability of the material is confirmed through formation energy calculations, phonon dispersion analysis, and ab initio molecular dynamics simulations. Our findings reveal that the adsorption of lithium, sodium, and potassium on the SiB₂ generates remarkably superior conductive efficiency, accompanied by significant adsorbate interaction energies of −1.72 eV (lithium), −2.84 eV (sodium), and −1.54 eV (potassium). The findings suggest that SiB₂ exhibits remarkable stability when lithiation, sodiation, and potassiation occur. The SiB₂ maintained the structural integrity during the ions' adhesion while exhibiting remarkable storage capabilities of 1012.2, 708.56, and 337.41 mAh/g for LIBs, SIBs, and KIBs, respectively. The mean open circuit voltage (OCV) values noted for SiB₂ are 0.62, 0.57, and 0.71 V for Li, Na, and K, respectively, while preserving its metallic properties during the adhesion mechanism. In addition, the estimated migrating barrier energies of lithium, sodium, and potassium are 0.59 eV, 0.63 eV, and 0.43 eV, respectively. Alkali metal adsorption on both sides of SiB₂ enhances its stability and conductivity, making it a potential candidate for battery applications. A convex hull plot has been generated for a more detailed analysis of the OCV. These distinctive attributes render SiB₂ an outstanding anode material for Li/Na/K-ion batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112946"},"PeriodicalIF":4.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322571","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":"Insights into the synergistic effect of V3S4 decorated Ti3C2 MXene as an electrode for asymmetric supercapacitor","authors":"Sandra Mathew ,&nbsp;Kalathiparambil Rajendra Pai Sunajadevi ,&nbsp;Arun Varghese ,&nbsp;Dephan Pinheiro ,&nbsp;B. Saravanakumar","doi":"10.1016/j.jpcs.2025.112958","DOIUrl":"10.1016/j.jpcs.2025.112958","url":null,"abstract":"<div><div>As the globe moves toward sustainable energy options, effectively storing and managing energy becomes increasingly crucial. Advanced energy storage technologies can bridge the gap between energy generation and consumption, ensuring a reliable and stable supply even when renewable sources are intermittent. In this context, the rise of two-dimensional layered Ti₃C₂ MXene as a promising electrode for supercapacitors is particularly noteworthy, owing to its unique physical, chemical, and electrocatalytic attributes. Despite its potential, the immediate collapse and aggregation of MXene layers pose significant obstacles to their widespread usage in energy storage applications. This study explores advanced energy storage technologies using V₃S₄ coupled Ti₃C₂ MXene as electrodes in asymmetric supercapacitors. By combining the unique properties of V₃S₄ and Ti₃C₂ MXene, new avenues for improving the performance of supercapacitors are being unlocked. The experimental results indicate that the Ti₃C₂/V₃S₄ electrode exhibits an enhanced specific capacitance (C_sp) of 1323.7 Fg^-1 at a current density of 1 Ag^-1, with an outstanding capacitance retention of 90.5 % after 2000 cycles. An assembled asymmetric supercapacitor, Ti₃C₂/V₃S₄//activated carbon shows superior energy storage efficiency, achieving a C_sp of 258.4 Fg^-1 at 2 Ag^-1. The device exhibits a high energy density of 60.6 Whkg⁻¹ at a power density of 649.2 Wkg^-1, while holding onto a capacitance retention rate of 91.1 % over 10,000 cycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112958"},"PeriodicalIF":4.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322568","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":"Computational study of geometry, electronic structure, and low-lying excited states of linear T-graphene quantum dots","authors":"Arifa Nazir,&nbsp;Alok Shukla","doi":"10.1016/j.jpcs.2025.112912","DOIUrl":"10.1016/j.jpcs.2025.112912","url":null,"abstract":"<div><div>A few years ago, by means of first-principles calculations, Enyashin et al. (2011) proposed several novel monolayers of carbon containing rings other than hexagons. One of those monolayers containing tetragons and octagons was investigated later in detail by Liu et al. (2012) who called it T-graphene, and found that it exists both in strictly planar and buckled forms, with the planar structure being metallic in nature. Given the fact that Kotakoski et al. (2011) had already found experimental evidence of 1D carbon structures containing tetragons and octagons, we decided to investigate finite linear fragments of T-graphene, with the strictly planar structures, referred to as T-graphene quantum dots (TQDs). In order to avoid the dangling bonds in the finite T-graphene fragments, we considered the edges to be saturated by hydrogen atoms. We first optimized the geometries of the considered TQDs using a first-principles density-functional theory (DFT) methodology, followed by calculations of their linear optical absorption spectra using the time-dependent DFT (TDDFT) approach. Given the fact that strictly planar T-graphene structures will have <span><math><mrow><mi>σ</mi><mo>−</mo><mi>π</mi></mrow></math></span> separation with the <span><math><mi>π</mi></math></span> electrons near the Fermi level, we also parameterized an effective <span><math><mi>π</mi></math></span>-electron Hamiltonian for TQDs, similar to the Pariser-Parr-Pople model for <span><math><mi>π</mi></math></span>-conjugated molecules. We further used the effective Hamiltonian to perform high-order electron-correlated calculations using the configuration-interaction (CI) approach to compute the optical absorption spectra of TQDs, and also their singlet-triplet gaps. By considering the symmetries and transition dipoles of the low-lying excited states, we found that TQDs are photoluminescent materials. Moreover, in all the TQDs HOMO-LUMO transition is optically forbidden, the optical gaps of these molecules are quite large, suggesting the intriguing possibility of the fission of a singlet optical exciton into several triplet excitons.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112912"},"PeriodicalIF":4.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144471878","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":"Electrodeposition of ultra-low amount of Ru on FeCo-MOF/NF to enhance hydrogen production and methanol electroreforming performance","authors":"Kexin Zhu ,&nbsp;Qianqian Lei ,&nbsp;Ruiling Hu ,&nbsp;Lei Zuo ,&nbsp;Jianguo Lv ,&nbsp;Hai Yu ,&nbsp;Min Zhao ,&nbsp;Congrong Wang ,&nbsp;Miao Zhang ,&nbsp;Lei Yang","doi":"10.1016/j.jpcs.2025.112957","DOIUrl":"10.1016/j.jpcs.2025.112957","url":null,"abstract":"<div><div>In this paper, using electrodeposition technology to load ultra-low Ru onto FeCo-MOF/NF prepared by hydrothermal method. The Ru–FeCo-MOF/NF exhibits a porous morphology with numerous voids. Energy dispersive spectroscopy (EDS) elemental mapping and X-ray photoelectron spectroscopy (XPS) results confirmed that ultra-low amount of Ru was successfully doped into Ru–FeCo-MOF/NF. Benefiting from ultra-low Ru doping, small charge-transfer resistance and best reaction kinetics, the Ru–FeCo-MOF/NF exhibits small overpotential of 98 mV toward hydrogen evolution reaction (HER) and 77.5 mV toward methanol oxidation reaction (MOR) at current density of 10 mA cm⁻² in potassium hydroxide (1 M) with methanol (5 M) solution. Based on excellent MOR and HER activity, Ru–FeCo-MOF/NF as a bifunctional catalyst has important application prospects in the field of hydrogen production by electrolysis of water.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112957"},"PeriodicalIF":4.3,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144331030","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 CaBCl3 (BK and Rb) chloroperovskites: DFT and SCAPS-1D insights into physical properties and solar cell performance","authors":"Most Sadia Islam Ria ,&nbsp;Md Azizur Rahman ,&nbsp;Avijit Ghosh ,&nbsp;Md Masum Billah ,&nbsp;Denesh Das ,&nbsp;Noureddine Elboughdiri ,&nbsp;Amnah Mohammed Alsuhaibani ,&nbsp;Q. Mohsen ,&nbsp;Moamen S. Refat ,&nbsp;Imed Boukhris ,&nbsp;Mohd Taukeer Khan","doi":"10.1016/j.jpcs.2025.112955","DOIUrl":"10.1016/j.jpcs.2025.112955","url":null,"abstract":"<div><div>This research utilizes first-principles density functional theory (FP-DFT) to explore the structural, electronic, mechanical, and optical properties of calcium-based chloroperovskites CaBCl₃ (B<img>K and Rb) compounds. Additionally, the SCAPS-1D (Solar Cell Capacitance Simulator - 1 Dimension) method is employed to evaluate enhanced solar cell designs featuring CaBCl₃ as absorber layers. Both chloroperovskites compounds crystallize in the space group Pm3 m (221) and exhibit negative formation energies, confirming their thermodynamic stability. Mechanical analysis reveals their ductile nature, with reductions in shear modulus, Young's modulus, and bulk modulus observed as the cation shifts from K to Rb. The electronic properties were assessed through band structure and density of states (DOS) calculations, revealing direct band gaps of 1.987 eV for CaKCl₃ and 1.386 eV for CaRbCl₃, indicating their nature as narrow band gap semiconductors. DOS analysis shows that the conduction band is primarily influenced by the “Ca” element, while the valence band is mainly dominated by the “Cl” element. Charge density analysis further reveals the covalent nature of the Ca–K and Ca–Rb bonds through overlapping charge distributions, while the ionic character of the Ca–Cl bonds is evident from the absence of overlap. Optical analysis reveals CaKCl₃ and CaRbCl₃ as strong candidates for solar cell applications, owing to their favorable absorption coefficients, dielectric constants, reflectivity, and conductivity. The SCAPS-1D simulation determined the optimal PV parameters for CaBCl₃-based cells with a CdS buffer layer, taking into account different thicknesses, defect densities, and shallow acceptor densities. The Al/FTO/CdS/CaBCl₃/Au device demonstrated a power conversion efficiency (PCE) of 13.40 % for CaKCl₃ and 25.57 % for CaRbCl₃, with J_SC values of 11.39 mA/cm² and 31.34 mA/cm², fill factors of 87.37 % and 86.41 %, and V_OC of 1.346 V and 0.944 V, respectively. These findings provide valuable insights for advancing CaBCl₃-based inorganic PSCs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112955"},"PeriodicalIF":4.3,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322573","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}