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School of Science, Engineering and Technology

DETERMINING ELECTRONIC STRUCTURE PROPERTIES OF ORGANIC INORGANIC TIN HALIDES PEROVSKITE BY FIRST PRINCIPLE COMPUTATION.

Perpetua Jelimo Chemaoi

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Introduction

•Tin-based perovskites have shown excellent mobility in transistors

•Tin is in the same group 14 as lead. Toxicity of lead as increased research interest in tin halides

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continued...

•The exceptional properties of tin which include smaller effective mass of holes and narrower band gap than lead are useful in phonon absorption

•Different phases of MA exists at different temperatures of our interest is (O-phase). This phase has higher power conversion efficiency from experiments by other researchers.

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Methodology

•Simulation was done using the Q.E software package for MASnI3

• The ultrasoft pseudopotentials from QE database was employed with PBE xc.

•The ecutwfc and ecutrho convergence tests of 60 with 600 Ry were obtained

•The cell parameters and atomic positions of the structure were relaxed

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The structure coner sharing SnI6 with MA organic cation in between the octerhedral comers

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Energy, volume relationship of the orthorhombic perovskite for PBE XC functional.