文献类型：期刊文献

英文题名：The induction of half-metallicity and enhanced ferromagnetism in a Cr2Ge2Te6 monolayer via electron doping and alkali metal adsorption

作者：Ilyas, Asif[1];Wu, Haifei[2];Usman, Tariq[1,3];Khan, Salman Ali[1];Deng, Renren[1]

机构：[1]Zhejiang Univ, Sch Mat Sci & Engn, Hangzhou 310027, Peoples R China;[2]Shaoxing Univ, Dept Phys, Shaoxing 312000, Peoples R China;[3]Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China

年份：2021

卷号：9

期号：18

起止页码：5952

外文期刊名：JOURNAL OF MATERIALS CHEMISTRY C

收录：SCI-EXPANDED(收录号：WOS:000643910700001)、、WOS

基金：Financial support from the National Natural Science Foundation of China (21801222) and National Key Research and Development Program of China (2018YFB0703803) is gratefully acknowledged. Computer resources at the National Supercomputer Centers in Tianjin and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) are also gratefully acknowledged.

语种：英文

外文关键词：Adatoms - Alkali metals - Astrophysics - Calculations - Charge transfer - Electrons - Energy gap - Ferromagnetic materials - Gas adsorption - Magnetic moments - Magnetic properties - Monolayers

外文摘要：Two-dimensional (2D) ferromagnetic half-metals hold tremendous potential for use in nanoelectronics and spintronic devices. However, their experimental realization remains a big challenge. In this article, we study electron- and hole-doping effects on a 2D Cr2Ge2Te6 (CGT) monolayer via performing first-principles calculations to investigate its electronic and magnetic properties. Electron-doping has tremendous effects both on the electronic and the magnetic properties. The results show that electron-doping not only induces half-metallicity but it also enhances magnetism in the CGT monolayer. Furthermore, it greatly increases the ferromagnetic stability of the CGT layer. In addition, we manipulated the electron-doping effects via the adsorption of alkali and alkaline-earth metals. The alkali metals act like dopants. Due to charge-transfer, the Fermi level is pushed up, allowing the spin-up channel to conduct while the spin-down channel remains insulating. The half-metallicity is robust, as it does not depend on the adatom concentration. However, the adsorption energy gets reduce with an increase in the concentration of adatoms. In this scenario, the adsorbates tend to repel each other in order to avoid agglomeration, thus leading to a more stable system configuration. More importantly, the local magnetic moment is enhanced because adsorption increases the magnetism. In addition, hydrogen adsorption modifies the band gap at different concentrations but it reduces the magnetic moment of the CGT monolayer.