Computation of Electronic and Structural Properties of Tin halide Perovskites for Photovoltaic Application by first principles

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Abstract for Research Paper Computational Modelling of Materials

Description

Computation of Electronic and Structural Properties of Tin halide Perovskites for Photovoltaic Application by first principles

Perpetua Jelimo Chemaoi, P.W.O. Nyawere and C.M. Maghanga
Department of Physical and Biological Sciences,
School of Engineering and Technology,
Kabarak University
P.O. Box Private Bag - 20157 Kabarak
perpetuajelimo@gmail.com

Abstract
Lead free perovskites have gained much research interest due to their environmental friendliness. Tin being non toxic has become a viable alternative perovskite and also it has been proven to have lower band gap and wide absorption range compared with the lead counterparts. However the oxidation state of 2+ is still a major setback to achieving higher efficiencies. In this theoretical study the orthorhombic phases of Dimethyl ammonium tin tri-iodide (DASnI3) and Methyl ammonium tin tri-iodide (MASnI3) were studied by first principle calculations based on Density functional theory (DFT) . It was found that a direct band gap was at gamma symmetry points using PBE exchange correlation. Based on comparison with other theoretical and experimental values, the orthorhombic phase of DASnI3 was more stable with the volume of 27.00 a.u.^3 at 544 kbar. It was found that DASnI3 can be more suitable for photovoltaic application compared to the other tin halide perovskites due to its stability.
Key words: first principles, perovskites

Primary authors

Dr Christopher Maghanga (Supervisor) Mrs Perpetua Chemaoi (Student) Dr Philip Nyawere (Lecturer)

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