Issue 15, 2016

Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Abstract

Using a high-throughput approach based on density functional theory, we perform an extensive study of possible ABX3 perovskites, where X is a non-metal and A and B span a large portion of the periodic table. We calculate the ternary phase diagram for each composition and we discuss the thermodynamic stability of perovskite phases. We find a large number of ABX3 perovskites, which are still absent from available databases, and which are stable with respect to decomposition into known ternary, binary or elementary phases. For these structures, we then calculate electronic band gaps, hole effective masses, and the spontaneous ferroelectric and magnetic polarization, which are relevant material properties for a number of specific applications in photovoltaics, transparent contacts, piezoelectrics, and magnetoelectrics. Some of our novel perovskites exhibit promising properties for applications.

Graphical abstract: Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

Supplementary files

Article information

Article type
Paper
Submitted
08 Dec. 2015
Accepted
25 Febr. 2016
First published
25 Febr. 2016

J. Mater. Chem. C, 2016,4, 3157-3167

Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations

S. Körbel, M. A. L. Marques and S. Botti, J. Mater. Chem. C, 2016, 4, 3157 DOI: 10.1039/C5TC04172D

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