Work

Exchange-correlation functional's impact on structural, electronic, and optical properties of (N2H5)PbI3 perovskite

Year: 2023

Type: article

Abstract: One of the most popular multifunctional materials in optoelectronic research domains is organometallic perovskites. In this research, DFT calculation on Hydrazinium Lead Iodide (N 2 H 5 PbI 3, HAPI) perovskite with orthorhombic phase has been studied with distinct exchange-correlation functionals. HAPI showed a slight structural deformation using the LDA CAPZ functionals, revealing the minimum total energy. A very slight change in Mulliken and Hirshfeld charges of each element was observed due to the variation of functionals. The GGA calculations resulted in a perfect orthorhombic phase of HAPI, whereas LDA functional showed slight deformation from the orthorhombic phase. The band gaps of 1.644, 1.633, 1.618, and 1.650 eV were obtained using GGA (PBE, PBEsol, PW91) and LDA (CAPZ) functionals, respectively. HAPI showed a high absorption coefficient of 10 4 cm −1 order with strong absorption of high energy visible wavelength. A maximum refractive index of 2.8 was observed in the visible wavelength region and a high optical conductivity of over 10 15 s −1 suggests that HAPI can be a potential material for numerous optoelectronic research.

Source: Heliyon

DOI: 10.1016/j.heliyon.2023.e17779

Authors: Mohammad Tanvir Ahmed, Shariful Islam, Farid Ahmed

Institutions: Jashore University of Science and Technology, Jahangirnagar University

Language: English

Topic: Perovskite Materials and Applications

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,100

Funder: Jashore University of Science and Technology