固态光伏应用中钙钛矿BiJO3 （J = Al, Ga, Sc）材料的结构、电子、弹性、热力学和光学性质研究：DFT见解

IF 5.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Research Bulletin Pub Date : 2025-06-07 DOI:10.1016/j.materresbull.2025.113607

Shoukat Hussain , Abhinav Kumar , Waqar Azeem , Jayanti Makasana , Rekha M M , Kattela Chennakesavulu , Premananda Pradhan , Tushar Aggarwal , Fatemah Farraj Ayed Al-harbi , Ankit D Oza , Jalil Ur Rehman

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引用次数: 0

摘要

利用全势最佳增广平面波方法模拟了由氧化物（POs）制成的BiJO3 （J = Al, Ga, Sc）钙钛矿的结构、电子、弹性、热力学和光学性质。根据结构性质，化合物具有空间族221 （Pm3m）的立方性质，每晶胞有5.0个原子。钙钛矿BiGaO3、BiAlO3和BiScO3氧化物的稳定性通过容差系数和负地层能值来证明。从电子性质来看，BiGaO3、BiAlO3和BiScO3具有半导体性质，带隙分别为1.22 eV、1.47 eV和0.72 eV。BiJO3 （J = Al, Ga, Sc）的弹性模量、Pugh’s比B/G、力学指数μM、泊松速率v等指标证实了其力学稳定性。此外，光输出被评估，显示紫外线区域的最大吸收。所研究的氧化物钙钛矿适合于固态光伏应用。

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Study of structural, electronic, elastic, thermodynamic, and optical properties of perovskite BiJO3 (J = Al, Ga, and Sc) materials for solid state photovoltaic applications: A DFT insights

Structural, electronic, elastic, thermodynamic, and optical properties by using full-potential optimum augmented plane wave approach properties of BiJO₃ (J = Al, Ga, and Sc) perovskite made of oxides (POs) were simulated. According to the structural properties, compounds have a cubic nature with space group 221 (Pm3m) and have 5.0 atoms per unit cell. The stability of perovskite BiGaO₃, BiAlO₃, and BiScO₃ oxides' stability is demonstrated by the tolerance factor and negative formation energy values. According to electronic properties, BiGaO₃, BiAlO₃, and BiScO₃ have a semiconductor nature with bandgap of 1.22 eV, 1.47 eV, and 0.72 eV. Mechanical stability is confirmed by elastic metrics such as modulus, Pugh’s ratio B/G, mechanical index μ_M, and Poisson rate v of BiJO₃ (J = Al, Ga, and Sc). Additionally, the optical output is assessed, displaying the UV region's greatest absorption. The oxide perovskites under investigation are appropriate for solid state photovoltaic applications.

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来源期刊

Materials Research Bulletin 工程技术-材料科学：综合

CiteScore

9.80

自引率

5.60%

发文量

372

审稿时长

42 days

期刊介绍： Materials Research Bulletin is an international journal reporting high-impact research on processing-structure-property relationships in functional materials and nanomaterials with interesting electronic, magnetic, optical, thermal, mechanical or catalytic properties. Papers purely on thermodynamics or theoretical calculations (e.g., density functional theory) do not fall within the scope of the journal unless they also demonstrate a clear link to physical properties. Topics covered include functional materials (e.g., dielectrics, pyroelectrics, piezoelectrics, ferroelectrics, relaxors, thermoelectrics, etc.); electrochemistry and solid-state ionics (e.g., photovoltaics, batteries, sensors, and fuel cells); nanomaterials, graphene, and nanocomposites; luminescence and photocatalysis; crystal-structure and defect-structure analysis; novel electronics; non-crystalline solids; flexible electronics; protein-material interactions; and polymeric ion-exchange membranes.