Unraveling the Emerging Photocatalytic, Thermoelectric, and Topological Properties of Intercalated Architecture MZX (M = Ga and In; Z = Si, Ge and Sn; X = S, Se, and Te) Monolayers

Rui Xiong; Xiangbin Chen; Yinggan Zhang; Zhou Cui; Jiansen Wen; Cuilian Wen; Jiong Wang; Bo Wu; Baisheng Sa

doi:10.1021/acs.langmuir.3c02636

Unraveling the Emerging Photocatalytic, Thermoelectric, and Topological Properties of Intercalated Architecture MZX (M = Ga and In; Z = Si, Ge and Sn; X = S, Se, and Te) Monolayers

Langmuir. 2023 Nov 7;39(44):15837-15847. doi: 10.1021/acs.langmuir.3c02636. Epub 2023 Oct 25.

Authors

Rui Xiong¹, Xiangbin Chen¹, Yinggan Zhang², Zhou Cui¹, Jiansen Wen¹, Cuilian Wen¹, Jiong Wang³, Bo Wu¹, Baisheng Sa¹

Affiliations

¹ Multiscale Computational Materials Facility, Institute of Material Genome Engineering, Key Laboratory of Eco-Materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, P. R. China.
² College of Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, P. R. China.
³ Powder Metallurgy Research Institute, Central South University, Changsha 410083, P. R. China.

PMID: 37877670
DOI: 10.1021/acs.langmuir.3c02636

Abstract

The continuous advancements in studying two-dimensional (2D) materials pave the way for groundbreaking innovations across various industries. In this study, by employing density functional theory calculations, we comprehensively elucidate the electronic structures of MZX (M = Ga and In; Z = Si, Ge, and Sn; X = S, Se, and Te) monolayers for their applications in photocatalytic, thermoelectric, and spintronic fields. Interestingly, GaSiS, GaSiSe, InSiS, and InSiSe monolayers are identified to be efficient photocatalysts for overall water splitting with band gaps close to 2.0 eV, suitable band edge positions, and excellent optical harvest ability. In addition, the InSiTe monolayer exhibits a ZT value of 1.87 at 700 K, making it highly appealing for applications in thermoelectric devices. It is further highlighted that GaSnTe, InSnS, and InSnSe monolayers are predicted to be 2D topological insulators (TIs) with bulk band gaps of 115, 54, and 152 meV, respectively. Current research expands the family of 2D GaGeTe materials and establishes a path toward the practical utilization of MZX monolayers in energy conversion and spintronic devices.