Open AccessComparative study of the structural and electronic properties of orthorhombic CH3NH3PbI3 hybrid perovskite for solar cell applications
Author(s) -
Timothy C. Chibueze
Publication year - 2021
Publication title -
nigerian journal of technology
Language(s) - English
Resource type - Journals
eISSN - 2467-8821
pISSN - 0331-8443
DOI - 10.4314/njt.v40i4.8
Subject(s) - orthorhombic crystal system , perovskite (structure) , density functional theory , band gap , materials science , local density approximation , electronic structure , electronic band structure , solar cell , iodide , density of states , photovoltaic system , lattice (music) , semiconductor , condensed matter physics , computational chemistry , chemistry , crystal structure , crystallography , optoelectronics , physics , inorganic chemistry , electrical engineering , engineering , acoustics
The structural and electronic properties of orthorhombic methyl ammonium lead iodide (CH3NH3PbI3 ) were investigated using the first principles density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA).The lattice parameters obtained using the GGA were slightly greater than that obtained using the LDA. The total density of states and the electronic structure of the compound show that it is a direct band gap semiconductor. Our results are in agreement with the previous experimental and theoretical results and suggests that orthorhombic CH3NH3PbI3 compound is very promising in photovoltaic energy harvesting.