Two-dimensional antiferromagnetic semiconductor T'-MoTeI from first principles

Michang Zhang; Fei Li; Yulu Ren; Tengfei Hu; Wenhui Wan; Yong Liu; Yanfeng Ge

doi:10.1088/1361-648X/ac838d

Two-dimensional antiferromagnetic semiconductor T'-MoTeI from first principles

J Phys Condens Matter. 2022 Aug 4;34(41). doi: 10.1088/1361-648X/ac838d.

Authors

Michang Zhang¹, Fei Li¹, Yulu Ren¹, Tengfei Hu¹, Wenhui Wan¹, Yong Liu¹, Yanfeng Ge¹

Affiliation

¹ State Key Laboratory of Metastable Materials Science and Technology & Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, People's Republic of China.

PMID: 35868294
DOI: 10.1088/1361-648X/ac838d

Abstract

Two-dimensional intrinsic antiferromagnetic semiconductors are expected to stand out in the spintronic field. The present work finds the monolayer T'-MoTeI is intrinsically an antiferromagnetic semiconductor by using first-principles calculation. Firstly, the dimerized distortion of the Mo atoms causes T'-MoTeI to have dynamic stability, which is different from the small imaginary frequency in the phonon spectrum of T-MoTeI. Secondly, T'-MoTeI is an indirect-bandgap semiconductor with 1.35 eV. Finally, in the systematic study of strain effects, there are significant changes in the electronic structure as well as the bandgap, but the antiferromagnetic ground state is not affected. Monte Carlo simulations predict that the Néel temperature of T'-MoTeI is 95 K. The results suggest that the monolayer T'-MoTeI can be a potential candidate for spintronics applications.

Keywords: antiferromagnetic semiconductor; first-principles calculation; two-dimensional materials.