文献类型：期刊文献

英文题名：Half-metallicity in a 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]Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Natl Lab Solid State Microstruct, Jiangsu Prov Key Lab Nanotechnol, Nanjing 210093, Jiangsu, Peoples R China;[2]Linyi Univ, Sch Phys & Elect Engn, Linyi 276005, Peoples R China;[3]East China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2018

卷号：20

期号：20

起止页码：14166

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000433262300049)】；

基金：This research was supported by the State Key Program for Basic Research of China (Grant No. 2014CB921102 and 2017YFA0206304), the National Natural Science Foundation of China (Grant No. 51572122, 11304096 and 11674144) and the Natural Science Foundation of Shandong Province (Grant No. JQ201602, ZR2017JL007 and ZR2018MA038). We are grateful to the High Performance Computing Center of Nanjing University for conducting the numerical calculations in this study using its blade cluster system.

语种：英文

摘要：To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are highly desired. Herein, we proposed a stable 2D material, i.e., the Mg3C2 monolayer, with a honeycomb-kagome lattice based on the particle-swarm optimization algorithm and first-principles calculations. This monolayer is an anti-ferromagnetic (AFM) semiconductor in its ground state. We have also demonstrated that a transition from an AFM semiconductor to a ferromagnetic half-metal in this 2D material can be induced by carrier (electron or hole) doping. The half-metallicity arises from the 2p(z) orbitals of the carbon (C) atoms for the electron-doped system and from the C 2p(x) and 2p(y) orbitals in the case of hole doping. Our findings highlight a new promising material with controllable magnetic and electronic properties towards 2D spintronic applications.