Screening of II-IV-V2 Materials for Photovoltaic Applications Based on Density Functional Theory Calculations

Byeong-Hyeon Jeong,Kanghyeon Park,Ji-Sang Park,Minwoo Jeong,Youbin Song

doi:10.3390/cryst11080883

Byeong-Hyeon Jeong, Kanghyeon Park + Show 3 more

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https://doi.org/10.3390/cryst11080883

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Journal: Crystals	Publication Date: Jul 29, 2021
Citations: 1	License type: CC BY 4.0

Affiliation: Kyungpook National University

Abstract

The relative stability of polymorphs and their electronic structure was investigated for II-IV-V2 materials by using first-principles density functional theory calculations. Our calculation results show that, for Zn-, Cd-, and Be-containing compounds, nitrides favor the 2H polymorph with AB stacking sequence; however, phosphides, arsenides, and antimonides are more stable in the 3C polymorph with the ABC stacking sequence. The electronic band gap of materials was calculated by using hybrid density functional theory methods, and then materials with an ideal band gap for photovoltaic applications were chosen. The experimental synthesis of the screened materials is reported, except for CdSiSb2, which was found to be unstable in our calculation. The absorption coefficient of the screened materials, especially ZnGeAs2, was high enough to make thin-film solar cells. The higher stacking fault energy in ZnGeAs2 than the others is consistent with the larger formation energy difference between the 2H and 3C polymorphs.

Highlights

Density Functional TheoryThe progress of photovoltaic technology has been largely due to the finding and optimization of new materials [1,2,3,4]
II-IV-V2 is another category of materials obtained by applying the design principle to III-V, while
The electronic structure was investigated by using a hybrid density functional suggested by Heyd, Scuseria, and Ernzerhof (HSE06) [31]

Summary

Introduction

The progress of photovoltaic technology has been largely due to the finding and optimization of new materials [1,2,3,4]. If we further apply the operation, we can obtain kesterite Cu2 ZnSnSe4 All of these materials were investigated extensively for photovoltaic applications both theoretically and experimentally [4]. Following the cation mutation principle, at least several tens of material can be made, theoretically, as many atoms have the same oxidation number. Such materials can be examined and screened by first-principles calculation as in previous studies [7,8,9,10]. We obtained the stacking fault energy for some screened materials for photovoltaic applications because the planar defects have critical roles in terms of transport properties [24,25]

Calculation Method

Results and Discussion

Summary