Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation

JOURNAL OF ALLOYS AND COMPOUNDS

卷:817

Article

Soni, Amit¹  Bhamu, K. C.²  Sahariya, Jagrati³ 

[1] Manipal Univ Jaipur, Dept Elect Engn, Jaipur 303007, Rajasthan, India

[2] Natl Chem Lab, CSIR, Phys & Mat Chem Div, Pune 411008, Maharashtra, India

[3] Natl Inst Technol, Dept Phys, Uttarakhand 246174, India

关键词: Density functional theory;    Electronic structure;    Optical properties;    Solar cells;   

DOI  :  10.1016/j.jallcom.2019.152758

来源: Elsevier

【 摘 要 】

Despite serious problems associated with toxicity of lead, lead halide perovskite based solar cells have resulted with remarkable efficiency and hence gained much interest. To overcome this aspect, numerous solutions are attempted by researchers which include the development of new environmental friendly lead free double perovskite (DP) photovoltaic materials. Enlightening on the same line, we report first principle calculations on electronic and optical properties of Cs2AgInCl6 solar photovoltaic materials. Present opto-electronic computations for lead free DP compound, have been performed using the full potential linearized augmented plane wave method. In present investigations, we have adopted exchange and correlation potentials prescribed by Perdew et al. and the most accurate Tran-Blaha modified Becke-Johnson. Both exchange and correlation potential computations are performed with and without spin orbit coupling. Results obtained for electronic and optical properties are validated by systematic comparison with available experimental data. Reasonable reconciliation between investigated results and the available experimental data, endorse accuracy of present computations. To identify the effect of strain on energy gap and hence on the optical properties of Cs2AgInCl6 compound, computations of electronic and optical properties have also been performed under the different values of strain application. (C) 2019 Elsevier B.V. All rights reserved.

【 授权许可】

Free