Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides

Marc Ong,Mahmoud Hammouri,Radi A Jishi

doi:10.1155/2018/3762451

Abstract

Using first-principles calculations, we investigate the magnetic order in the ground state of several ternary chromium chalcogenide compounds. Electronic band structure calculations indicate that these compounds are either metallic or semiconductors with relatively low bandgap energies. The large optical absorption coefficients, predicted by our calculations, suggest that some of these compounds may be useful as light harvesters in solar cells or as infrared detectors.

Highlights

Ternary compounds of the form ABX3, where A and B are metal atoms and X is a halogen or a chalcogen, are exciting candidates as semiconductors for photovoltaics and other applications. ese materials are highly tunable due to the large variety of possible elements that can be included
Due to the scarcity of experimental studies on these materials, information regarding the bandgaps of most materials is not available; we remark that the calculated bandgap values for SbCrSe3 and SiCrTe3 with our chosen values of U and J are in good agreement with experiment
E calculated electronic band structure and density of states of the majority-spin carriers in GaCrSe3 and SbCrS3 are shown in Figures 4 and 5, respectively. ese structures were chosen because their bandgaps are suitable for photovoltaic applications

Summary

Introduction

Ternary compounds of the form ABX3, where A and B are metal atoms and X is a halogen or a chalcogen, are exciting candidates as semiconductors for photovoltaics and other applications. ese materials are highly tunable due to the large variety of possible elements that can be included. Several of these materials, such as SbCrS3 [19], SbCrSe3 [18,19,20], and SiCrTe3 [21, 22], have been the subjects of recent experimental studies as magnetic materials with metallic or semiconducting behavior. We present first-principles calculations on some chromium chalcogenides where experimentally determined crystal data are available, but electronic or magnetic properties have not been thoroughly investigated.

Results

Conclusion