A family of flexible two-dimensional semiconductors:MgMX2Y6(M=Ti/Zr/Hf;X=Si/Ge;Y=S/Se/Te)  

作　　者：Junhui Yuan Kanhao Xue Xiangshui Miao Lei Ye 

机构地区：[1]School of Integrated Circuits,School of Optical and Electronic Information,Huazhong University of Science and Technology,Wuhan 430074,China [2]Hubei Yangtze Memory Laboratories,Wuhan 430205,China

出　　处：《Journal of Semiconductors》2023年第4期70-80,共11页半导体学报（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 61974049, 62222404 61974050);National Key Research and Development Plan of China (Grant No. 2021YFB3601200)

摘　　要：Inspired by the recently predicted 2D MX_(2)Y_(6)(M=metal element;X=Si/Ge/Sn;Y=S/Se/Te),we explore the possible applications of alkaline earth metal(using magnesium as example)in this family based on the idea of element replacement and valence electron balance.Herein,we report a new family of 2D quaternary compounds,namely MgMX_(2)Y_(6)(M=Ti/Zr/Hf;X=Si/Ge;Y=S/Se/Te)monolayers,with superior kinetic,thermodynamic and mechanical stability.In addition,our results indicate that MgMX_(2)Y_(6)monolayers are all indirect band gap semiconductors with band gap values ranging from 0.870 to 2.500 eV.Moreover,the band edges and optical properties of 2D MgMX_(2)Y_(6)are suitable for constructing multifunctional optoelectronic devices.Furthermore,for comparison,the mechanical,electronic and optical properties of In_(2)X_(2)Y_(6)monolayers have been discussed in detail.The success of introducing Mg into the 2D MX_(2)Y_(6)family indicates that more potential materials,such as Caand Sr-based 2D MX_(2)Y_(6)monolayers,may be discovered in the future.Therefore,this work not only broadens the existing family of 2D semiconductors,but it also provides beneficial results for the future.

关 键 词：two-dimensional materials MgMX_(2)Y_(6)monolayer In2X2Y6 monolayer SEMICONDUCTOR first-principles calculations 

分 类 号：TN304[电子电信—物理电子学] TB34[一般工业技术—材料科学与工程]