First principles investigations of chalcogenides perovskites for optoelectronic applications

IF 2.7 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Materials Research Pub Date : 2024-09-05 DOI:10.1557/s43578-024-01432-3
Maha Naeem, Nawaz Muhammad, G. Murtaza, Hafiz Hamid Raza, Hafiz Irfan Ali
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Abstract

Perovskite chalcogenides have been acknowledged as a potential candidate for solar cell applications. We have investigated new chalcogenide perovskite AInX3 (A = Sc, Y and X = S, Se) materials in the present study. The WIEN2k packages are used based on the framework of DFT. AInX3 (A = Sc, Y and X = S, Se) are crystallized in the orthorhombic phase. The band gap is calculated by TB-mBJ. All the studied compounds have indirect band gaps in the visible energy range. They show high carrier conductivity because of small effective masses. The optical parameters including the complex dielectric constant, refractive index, reflectivity, absorption coefficient, optical conductivity, energy loss function, and extinction coefficient are examined in detail. The thermoelectric properties are also investigated through the BoltzTraP code. Elastic properties suggest that all materials are ductile. The calculated characteristics indicate that these compounds have the potential to be used in photovoltaic devices.

Graphical abstract

Unit cell crystal structure of chalcogenide perovskite ABX3 (A = Sc, Y, B = In and X = S, Se) in an orthorhombic (GdFeO3-type) phase; wine-red: A = Sc/Y, purple: B = In; and yellow: X = S/Se. Electronic band lies in visible region for all the studied compounds.

Abstract Image

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用于光电应用的铬化物包晶的第一性原理研究
人们已经认识到,透镜钙钛矿是太阳能电池应用的潜在候选材料。在本研究中,我们研究了新的霰化物包晶 AInX3(A = Sc、Y,X = S、Se)材料。基于 DFT 框架,我们使用了 WIEN2k 软件包。AInX3(A = Sc、Y 和 X = S、Se)以正交相结晶。带隙由 TB-mBJ 计算得出。所有研究的化合物在可见光能量范围内都具有间接带隙。由于有效质量较小,它们显示出较高的载流子传导性。详细研究了复介电常数、折射率、反射率、吸收系数、光导率、能量损失函数和消光系数等光学参数。此外,还通过 BoltzTraP 代码研究了热电特性。弹性特性表明,所有材料都具有延展性。图解摘要正交(GdFeO3 型)相中的掺杂包晶 ABX3(A = Sc、Y,B = In 和 X = S、Se)的单元电池晶体结构;酒红色:A = Sc/Y,紫色:B = In;黄色:X=S/Se。所有研究化合物的电子带都位于可见光区域。
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来源期刊
Journal of Materials Research
Journal of Materials Research 工程技术-材料科学:综合
CiteScore
4.50
自引率
3.70%
发文量
362
审稿时长
2.8 months
期刊介绍: Journal of Materials Research (JMR) publishes the latest advances about the creation of new materials and materials with novel functionalities, fundamental understanding of processes that control the response of materials, and development of materials with significant performance improvements relative to state of the art materials. JMR welcomes papers that highlight novel processing techniques, the application and development of new analytical tools, and interpretation of fundamental materials science to achieve enhanced materials properties and uses. Materials research papers in the following topical areas are welcome. • Novel materials discovery • Electronic, photonic and magnetic materials • Energy Conversion and storage materials • New thermal and structural materials • Soft materials • Biomaterials and related topics • Nanoscale science and technology • Advances in materials characterization methods and techniques • Computational materials science, modeling and theory
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