Ab-initio computation of structural, elastic, mechanical and optical properties of Cs2ScAgI6 double perovskite semiconductor compound

Publication Type

Journal Article

Publication Date (Issue Year)

2023

Journal Name

MRS Advances

Abstract

A novel Cs2ScAgI6 double perovskite semiconductor material has been investigated on electronic, mechanical, elastic and optical properties using the plane wave self-consistent field method by using generalised gradient approximation and Perdew–Burke–Ernzerhof as the exchange correlation functional. The material has an indirect bandgap of 2.06 eV as estimated by GGA–PBE, furthermore using HSE approximation, a bandgap of 2.99 eV was obtained. The states responsible for the electronic bandgap formation were Ag 3d, I 2p and Sc 3d for valence band, and Sc 3d, Sc 4 s and Cs 3 s for conduction band with other states contributing insignificantly. The material was found to be mechanically stable and ductile. The optical properties have revealed its suitability for photovoltaic applications.

Keywords

Ab-initio computation, structural, elastic, mechanical, optical properties Cs2ScAgI6, perovskite, semiconductor compound

Grantee Name(s)

Mwende Mbilo

Project Title

Research and Development of Photovoltaics based on Lead-Free Perovskite Solar Cell Technology

Type of Grant

Research Award

Thematic Area

Energy including Renewables

Funding Statement

The authors acknowledge the Partnership for Skills in Applied Sciences, Engineering and Technology (PASET)-Regional Scholarship Innovation Fund (RSIF) for supporting (MM), and RSIF grant number RSIF_RA_015 (RM and MM) for support, International Science Program for computational seed grant through KEN02 grant, the Centre for High-Performance Computing CHPC, RSA for computing resources.

Link to Full Text

Share

COinS