文献类型：期刊文献

英文题名：Half-metallicity in honeycomb-kagome-lattice Mg3C2 monolayer with carrier doping

作者：Pan, Hongzhe[1,2]; Han, Yin[1]; Li, Jianfu[2]; Zhang, Hongyu[3]; Du, Youwei[1]; Tang, Nujiang[1]

机构：[1] National Laboratory of Solid State Microstructures, Collaborative Innovation Center of Advanced Microstructures, Jiangsu Provincial Key Laboratory for Nanotechnology, Nanjing University, Nanjing, 210093, China; [2] School of Physics and Electronic Engineering, Linyi University, Linyi, 276005, China; [3] Department of Physics, East China University of Science and Technology, Shanghai, 200237, China

年份：2017

外文期刊名：arXiv

收录：EI(收录号：20200303849)

语种：英文

外文关键词：Astrophysics - Calculations - Electronic properties - Ferromagnetic materials - Ferromagnetism - Ground state - Honeycomb structures - Magnesium compounds - Metals - Orbits - Particle swarm optimization (PSO) - Semiconductor doping

摘要：To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are eagerly pursued all along. Here, we propose a stable 2D material with a honeycomb-kagome lattice, i.e., the Mg3C2 monolayer, based on the particle-swarm optimization algorithm and first-principles calculations. This monolayer is an anti-ferromagnetic (AFM) semiconductor at its ground state. And we demonstrate that a transition from AFM semiconductor to ferromagnetic half-metal in this 2D material can be induced by carrier (electron or hole) doping. The half-metallicity arises from the 2pz orbitals of the carbon (C) atoms for the electron-doped system, and from the C 2px and 2py orbitals for the case of hole doping. Our findings highlight a new promising material with controllable magnetic and electronic properties toward 2D spintronic applications. Copyright ? 2017, The Authors. All rights reserved.