Prediction of semiconducting ferromagnetic CrVI₆ monolayer

¹ Institute of Applied Physics and Computational Mathematics - P. O. Box 8009, Beijing 100088, China
² Key Lab of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), Beijing Key Lab of Nanophotonics Ultrafine Optoelectronic Systems, and School of Physics, Beijing Institute of Technology Beijing 100081, China
³ College of Mathematics and Physics, Beijing University of Chemical Technology - Beijing 100029, China
⁴ College of Science, China University of Petroleum - Beijing 102249, China
⁵ School of Physics and Physical Engineering, Qufu Normal University - Qufu 273165, China

^(a) pzhang2012@qq.com (corresponding author)

Received: 8 August 2021
Accepted: 25 January 2022

Abstract

In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI₃ have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI₆ for CrV_8xI₂₄ by calculating the formation energy. Through substituting one Cr atom with a V atom, the evenly mixed CrVI exhibits a ferromagnetic (FM) semiconducting character with a direct band gap energy of 0.779 eV, a large magnetic anisotropy energy (MAE) of 1.959 meV per magnetic atom and a high Curie temperature up to 88 K. Our results indicate that CrVI₆ monolayer may be a promising material for spintronics applications and substituting Cr with transition metal V atom is a viable strategy in optimizing the performance of CrI₃.