Computational Condensed Matter最新文献

{"title":"Structural, electronic, optical, and elastic properties of Cs2LiSbX6 (X = F, I): Insights into their potential for technological applications","authors":"Muhammad Zubair ,&nbsp;Muhammad Uzair ,&nbsp;Muhammad Asif","doi":"10.1016/j.cocom.2025.e01052","DOIUrl":"10.1016/j.cocom.2025.e01052","url":null,"abstract":"<div><div>This study examines the structural, electronic, optical, and elastic properties of Cs₂LiSbX₆ (where X is F and I) materials to evaluate their potential for future technological advancements. The structural analysis verifies their stability and determines their lattice parameters and cohesive energy. Cs₂LiSbF₆ has a larger indirect bandgap of 5.23 eV, while Cs₂LiSbI₆ has a smaller indirect bandgap of 2.15 eV. The optical properties show that Cs₂LiSbF₆ has an optical conductivity of 5360 Ω⁻¹cm⁻¹ and absorption is 150.70 cm⁻¹. Analyzing the electron energy loss function reveals these materials' ability to manipulate light like metals. Cs₂LiSbF₆ shows strong resonance in the ultraviolet (UV) light range, while Cs₂LiSbI₆ exhibits plasmonic resonance properties across a broader range of wavelengths. Cs₂LiSbF₆ is more rigid in terms of elasticity, making it suitable for applications requiring durability. Cs₂LiSbI₆ is moderately elastic, which is advantageous for flexible devices. These differing properties make these materials complementary. Cs₂LiSbF₆ is ideal for high-energy UV applications, while Cs₂LiSbI₆ is better suited for visible light technologies. This study provides valuable information for the potential use of these materials in future optical and energy devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01052"},"PeriodicalIF":2.6,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143923258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational insights into the structural, electronic, mechanical, and optical properties of Cu, Ge, and Au-doped CsTiO3 for optoelectronic applications","authors":"Tehreem Fatima ,&nbsp;Abdul Waheed Anwar ,&nbsp;M. Basit Shakir ,&nbsp;Abid Ali ,&nbsp;Sumiya Shaheen ,&nbsp;Sagheer Ahmad ,&nbsp;Umer Javed","doi":"10.1016/j.cocom.2025.e01056","DOIUrl":"10.1016/j.cocom.2025.e01056","url":null,"abstract":"<div><div>The study of inorganic oxide perovskites (Cs_1-xCu_xTiO₃, CsTi_1-xGe_xO₃, Cs_1-xAu_xTiO₃; x = 0,0.50), using DFT employs GGA-PBE and LDA to analyze structural, electronic, mechanical, and optical properties. Investigated the lattice constants and bond length of pure CsTiO₃ and doped variants, exploring consequent modifications in electronic, optical, and mechanical behaviors. The theoretically determined lattice parameters and unit cell volume strongly agree with reported theoretical findings and provide a reference for future experimental validation. The mechanical characteristics are crucial for ensuring the structural stability of (Cu), (Ge), and (Au) doped materials and identifying ductile behavior<strong>.</strong> The computed results reveal that CsTiO₃ exhibits an indirect bandgap and displays optically inactive behavior. The bandgap of pure CsTiO₃ continuously reduced, resulting in a shift of Fermi energy level to the E_g. As the doping concentrations of (Cu), (Ge), and (Au) in CsTiO₃ are increased (x), the bandgap shifts from an indirect (M-G) to direct (M-M) nature and becomes optically active. Reducing the bandgap improves the absorption and optical conductivity. The energy range of 0–27 eV is used to compute optical parameters, including dielectric properties, energy loss functions, refractive index, conductivity, absorption coefficient, and reflectivity. Their exceptional properties highlight their potential in next-generation device technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01056"},"PeriodicalIF":2.6,"publicationDate":"2025-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917875","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modeling the migration of an intercalated oxygen atom in the YCrO3+δ structure using density functional theory","authors":"A.A. Gnidenko,&nbsp;P.G. Chigrin","doi":"10.1016/j.cocom.2025.e01044","DOIUrl":"10.1016/j.cocom.2025.e01044","url":null,"abstract":"<div><div>The migration of an interstitial oxygen atom in the YCrO₃ perovskite structure was investigated using density functional theory. Activation barriers for oxygen migration were calculated along different crystallographic directions. The results indicate that oxygen migration within the CrO₂-(001) and (110) planes occurs with barriers of approximately 0.5 eV, whereas transitions between these planes require higher barriers, around 1 eV. A detailed analysis of the electronic structure during oxygen migration revealed significant changes, including energy level shifts in bonding molecular orbitals formed by the overlap of the interstitial oxygen’s <em>p</em>-orbitals and the <em>d</em>_xy orbitals of neighboring Cr atoms. This study highlights redox processes involving Cr atoms adjacent to the migrating oxygen atom, providing new insights into defect transport mechanisms in YCrO₃ and their potential impact on its electronic and magnetic properties.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01044"},"PeriodicalIF":2.6,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143907704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational investigation of antimony-doped CsSnCl3 halide perovskites: Insights into structural, electronic, optical, and photovoltaic performance analysis","authors":"Mekuria Tsegaye Alemu ,&nbsp;Derje Fufa Hirpa ,&nbsp;Kingsley Onyebuchi Obodo ,&nbsp;Chernet Amente Gefe","doi":"10.1016/j.cocom.2025.e01045","DOIUrl":"10.1016/j.cocom.2025.e01045","url":null,"abstract":"<div><div>Antimony (Sb)-doped CsSnCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> halide perovskites have emerged as promising candidates for lead-free perovskite solar cells due to their enhanced stability and tunable optoelectronic properties. This study employs first-principles Density Functional Theory (DFT) calculations to investigate the structural, electronic, optical properties of pristine and Sb-doped CsSnCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, and SCAPS-1D simulations to investigate the photovoltaic characteristics of CsSnCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Structural optimizations reveal stable lattice configurations, with doping slightly expanding the lattice parameters. Sb doping significantly widens the bandgap from 0.95 eV (pristine) to 1.93 eV (3.7% doping) transitioning the material to an n-type semiconductor. Optical analyses show enhanced absorption and refractive properties in the visible spectrum, vital for efficient light harvesting. SCAPS-1D simulations indicate a PCE of 22.79% for CsSnCl<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> based solar cell, with optimal absorber thickness at 1300 nm. The results demonstrate that Sb doping addresses the stability issues of tin-based perovskites while enhancing their photovoltaic performance, paving the way for sustainable, lead-free solar technologies.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"43 ","pages":"Article e01045"},"PeriodicalIF":2.6,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143899304","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optoelectronic characteristics of sulfur-doped LaAlO3 at hydrostatic pressures: A computational study","authors":"Raghad Jabar Sabri,&nbsp;Zainab N. Jaf","doi":"10.1016/j.cocom.2025.e01054","DOIUrl":"10.1016/j.cocom.2025.e01054","url":null,"abstract":"<div><div>Systematically comprehend the physical properties of Sulfur (S) doped Lanthanum Aluminate (LaAlO₃) under hydrostatic pressures as an effective perovskite is the main theme of this investigation. The impact of substituting various S-loading concentrations on LaAlS_xO_3-x (where x = 12.5 %, 25 %, 37.5 %, 50 %) on the electronic, optical, and mechanical characteristics are comprehensively appraised via first-principles calculations based on density functional theory (DFT). The evaluated lattice parameters and band gap energy of the intrinsic cubic LaAlO₃ refer to 3.836 Å and 3.077 eV, correspondingly, which are in well coherent with earlier published literature. Moreover, the results disclose that the integration of S-atoms at O-sites of the host lattice under the effect of pressure would diminish the electronic band-gap, until reaching to a conductor behavior. Optical parameters including dielectric constants, refractive index, loss function, reflectivity, and absorption have been extensively discussed. To this end, S-substituted LaAlO₃ hold significance auspicious as optoelectronic materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"44 ","pages":"Article e01054"},"PeriodicalIF":2.6,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143917876","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, optoelectronics and thermoelectric properties of K2AuSbX6 (X = Cl, Br, I) halide double perovskites; DFT study","authors":"Saqib Nawaz ,&nbsp;Yuanping Chen ,&nbsp;Xiaohong Yan ,&nbsp;M. Idrees ,&nbsp;B. Amin","doi":"10.1016/j.cocom.2025.e01050","DOIUrl":"10.1016/j.cocom.2025.e01050","url":null,"abstract":"<div><div>The global push for renewable energy has driven the search for efficient, environmentally friendly materials, particularly in the realm of optoelectronics. Traditional perovskites, despite their exceptional properties, are often lead-based, posing significant environmental and health risks. To address these concerns, this study investigates K₂AuSbX₆ (X = Cl, Br, I) halide double perovskites as promising lead-free alternatives using density functional theory (DFT) calculations. Our findings reveal that K₂AuSbX₆ compounds are structurally stable across all halide substitutions, with lattice parameters increasing from Cl to I. The band gap analysis shows that K₂AuSbCl₆, with its wider band gap, is suitable for UV applications, while K₂AuSbI₆, with its narrower band gap, is ideal for visible and near-infrared regions. Additionally, the optical properties, such as absorption coefficients and refractive indices, exhibit tunable behavior, enhancing the versatility of these materials for various optoelectronic applications. In terms of thermoelectric properties, K₂AuSbBr₆ emerges as the most promising candidate due to its higher Seebeck coefficient and power factor, suggesting its potential for efficient thermoelectric devices. Overall, this study establishes K₂AuSbX₆ perovskites as viable, environmentally benign materials with significant potential in both optoelectronic and thermoelectric applications, warranting further experimental exploration.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"43 ","pages":"Article e01050"},"PeriodicalIF":2.6,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insight into the role of (Y, Co) mono and codoping in BiFeO3: A comprehensive first-principles study on structural stability and photocatalytic activity","authors":"Vidya Mehra ,&nbsp;Tahir Ahmad ,&nbsp;Anju Agrawal ,&nbsp;A. Nautiyal ,&nbsp;P.D. Semalty ,&nbsp;P.K. Jha","doi":"10.1016/j.cocom.2025.e01049","DOIUrl":"10.1016/j.cocom.2025.e01049","url":null,"abstract":"<div><div>The present study investigates the effects of yttrium (Y) and cobalt (Co) mono and codoping in BiFeO₃(BFO), with an emphasis on how these dopants affect structural properties, magnetic characteristics, ferroelectric properties, and the electronic structure of BFO using first-principles calculation based on DFT (GGA + U) approximation. The study revealing the stability of dopants has been carried out using formation energy calculations with different possible charge states. Analysing the electronic structure and optical spectra, it is observed that cobalt (Co) doping and (Y, Co) codoping reduce the bandgap significantly, allowing enhanced visible light absorption for water oxidation. Also, from the band alignment studies, it can be inferred that the downward shift in the conduction band minimum on doping in BFO downgrades its ability to produce H₂ from water splitting. The electron localization function and charge density difference plots are evaluated to gain an insight into the chemical environment in pure and (Y, Co) doped BFO.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"43 ","pages":"Article e01049"},"PeriodicalIF":2.6,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143873806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comparative DFT, NBO, and AIM studies on the sensing and adsorption abilities of simple and doped graphene nanosheets for phosphine gas","authors":"Hossein Tavakol ,&nbsp;Hamed Haghshenas","doi":"10.1016/j.cocom.2025.e01046","DOIUrl":"10.1016/j.cocom.2025.e01046","url":null,"abstract":"<div><div>In the present study, the effect of doping on the adsorption and sensing properties of graphene nanosheets in interaction with phosphine gas has been studied using density functional theory calculations. Moreover, natural bond orbital (NBO) analysis and quantum atom in molecule (AIM) theory have been employed to obtain more evidence about the quality and quantity of these interactions. The obtained adsorption energies revealed promising exothermic processes, especially for aluminum-doped graphene nanosheets. These values were completely confirmed with NBO and AIM calculations. Moreover, phosphine effectively changes the electronic properties of the AlG, showing the applicability of AlG for phosphine sensing. The nature of interactions was determined using AIM calculations, which showed noncovalent interaction and their strength, and the interacting orbitals were determined by NBO calculations. Finally, for the interaction of graphene nanosheets with phosphine, aluminum and silicon were proposed as the best, and nitrogen and boron were the worst dopant atoms.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"43 ","pages":"Article e01046"},"PeriodicalIF":2.6,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850630","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT study of the effects of substitution of Pb by Ca, Co and Fe on the structural, electronic and optical properties of methylammonium and formamidinium lead chlorides","authors":"Carlson Ntum Jua ,&nbsp;Mercel Vubangsi ,&nbsp;Ekane Peter Etape ,&nbsp;Edwin Akongnwi Nforna ,&nbsp;Julius N. Ghogomu","doi":"10.1016/j.cocom.2025.e01048","DOIUrl":"10.1016/j.cocom.2025.e01048","url":null,"abstract":"<div><div>Hybrid organic-inorganic lead halide perovskites have emerged as promising materials for optoelectronics and solar cells, offering prospects of improved cell performance and/or low-cost manufacturing. However, concerns regarding their stability and the toxicity of lead to the environment has ignited experimental and theoretical search for possible replacement of lead by non-toxic elements.</div><div>Density functional theory (DFT) was used to investigate the relationship between the structure, electronic and optical properties of lead-free and lead-based chloride perovskites with general formula MAMCl₃ and FAMCl₃ where MA and FA represent the organic cations CH₃NH₃⁺and NH₂CHNH₂⁺respectively, and M denotes metal ion (M = Pb²⁺, Ca²⁺, Fe²⁺, Co²⁺). Possible metal substitutes for lead are investigated.</div><div>The results indicate that MAPbCl₃ and FAPbCl₃ perovskites are direct band materials with their gap energy very close to the experimentally observed values, indicating a good level of theory. The transition metal substituents are indirect band materials having lower band gap energies than the corresponding lead-based compounds due to the presence of subgap levels in proximity to the conduction band (CB). The direct and indirect band gap materials all show optical absorption spectra spanning the visible and near-UV regions, making them suitable absorber materials in photovoltaic devices. Additionally, the indirect materials, MACoCl₃ (band gap 2.32 eV) and FACoCl₃ (band gap 2.08 eV), have the smallest band gap energy values and show significant absorption in the visible region, thus, cobalt is the most suitable potential substitute for lead in the chloride perovskites. Additionally, these materials are good candidates for potential applications as photodiodes, photosensors, and photodetectors.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"43 ","pages":"Article e01048"},"PeriodicalIF":2.6,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143860445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pressure-guided band gap tuning from the ultraviolet to the visible region and enhancing optoelectronic features of inorganic AMgCl3 (A = Ga, In, and Tl) perovskites","authors":"Md. Rabbi Talukder ,&nbsp;Md. Mehedi Hasan ,&nbsp;Md. Amran Sarker ,&nbsp;Md. Rasidul Islam ,&nbsp;Jehan Y. Al-Humaidi ,&nbsp;Saeed D. Alahmari ,&nbsp;Mohammed M. Rahman","doi":"10.1016/j.cocom.2025.e01047","DOIUrl":"10.1016/j.cocom.2025.e01047","url":null,"abstract":"<div><div>Through first-principles calculations, this work explores structural, mechanical, electronic, and optical characteristics of metal cubic halide perovskites of AMgCl₃ (A = Ga, In, and Tl) under pressure because of the greater range of applications. The obtained lattice constants at 0 GPa are 4.972 Å, 5.022 Å, and 5.030 Å for GaMgCl₃, InMgI₃, and TlMgCl₃, respectively. Furthermore, the bond length and the lattice parameters are decreased by increasing pressures, while the band gaps transfer from the ultraviolet to the visible area. This leads to the performance of optoelectronic devices being enhanced by encouraging the movement of electrons from the valence-to-conduction band. Moreover, GaMgCl₃ and TlMgCl₃ exhibit indirect band gaps, while InMgCl₃ has direct band gaps at ambient pressure. These indirect band gaps convert into direct ones according to applications of positive pressure; at the same time, the other compound band remains direct. Besides, DOS determines the origins or states of conduction and valence bands. Then, utilizing the charge density mapping, the covalent and ionic nature of Mg-Cl and Ga/In/Tl-Cl were investigated with and without pressure. Here, bonding becomes stronger between atoms under pressure, which is consistent with the previously calculated bond length. Additionally, the optical characteristics are enhanced when pressure is applied, especially for absorption, and conductivity notably improves in the visible area. Finally, these materials have greater ductility, stability, and anisotropy, which are improved by applied pressure. These results show that these compounds are promising candidates for optoelectronic devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"43 ","pages":"Article e01047"},"PeriodicalIF":2.6,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143828910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}