Ferromagnetic transition-metal doped ɛ-phosphorene

Zengyao Wang; Qingyun Wu; Lei Shen

doi:10.1088/1361-648X/ace40f

Ferromagnetic transition-metal doped ɛ-phosphorene

J Phys Condens Matter. 2023 Jul 13;35(41). doi: 10.1088/1361-648X/ace40f.

Authors

Zengyao Wang¹, Qingyun Wu², Lei Shen^{1

3}

Affiliations

¹ Engineering Science Programme, College of Design and Engineering, National University of Singapore, Singapore 117575, Singapore.
² Science, Mathematics and Technology, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, Singapore.
³ Department of Mechanical Engineering, National University of Singapore, Singapore 117575, Singapore.

PMID: 37402378
DOI: 10.1088/1361-648X/ace40f

Abstract

Various stable 2D phosphorus allotropes have been experimentally synthesized or theoretically predicted, such as puckered blackα-, puckered blueβ-, and buckledɛ-phosphorene. Here, we present a systematic study of the magnetic properties ofɛ-phosphorene doped with 3dtransition-metal (TM) atoms, as well as its gas-sensing capabilities, using first-principles and non-equilibrium Green's function formalism. Our results show that 3dTM dopants strongly bind ontoɛ-phosphorene. Sc, Ti, V, Cr, Mn, Fe, and Co-dopedɛ-phosphorene exhibit spin polarization with magnetic moments up to 6 µB, stemming from exchange and crystal-field splitting of the 3dorbital. Among them, V-dopedɛ-phosphorene exhibits the highest Curie temperature.

Keywords: Curie temperature; ferromagnetism; gas sensor; phosphorene; spintronics.