Title: First principle investigation of the structural, electronic and optical properties of methylammonium lead iodide: implications for photovoltaic applications

Authors: Arti Meena; Sarita Kumari; Amanpal Singh; Ajay Singh Verma

Addresses: Department of Physics, University of Rajasthan, Jaipur, 302004, India ' Department of Physics, University of Rajasthan, Jaipur, 302004, India ' Department of Physics, University of Rajasthan, Jaipur, 302004, India ' Department of Physics, Banasthali Vidyapith, Niwai, Tonk, 304022, India

Abstract: In the present work structural, electronic and optical properties of methylammonium lead iodide have been investigated by full potential linearised augmented plane wave (FP-LAPW) method with the local density approximation. The structural properties; lattice constants, bulk modulus and derivative of bulk modulus are calculated. The direct energy band gap of is found to be 1.52 eV at an R-R point which makes the material suitable for photovoltaic applications. The optical properties; dielectric function, extinction coefficient, refractive index, absorption coefficient, reflectivity, electron energy loss function and photoconductivity of CH₃NH₃PbI₃ are discussed and the analysis confirms reliability of CH₃NH₃PbI₃ material for the solar cell absorption layer.

Keywords: first principle study; perovskite; structural; electronic and optical properties.

DOI: 10.1504/IJCMSSE.2021.10039683

International Journal of Computational Materials Science and Surface Engineering, 2021 Vol.10 No.1, pp.27 - 45

Received: 15 Jul 2020
Accepted: 06 Dec 2020
Published online: 28 Jul 2021 *