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首页> 外文期刊>Nanotechnology >Intriguing electronic properties of two-dimensional MoS2/TM2CO2 (TM = Ti, Zr, or Hf) hetero-bilayers: type-II semiconductors with tunable band gaps
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Intriguing electronic properties of two-dimensional MoS2/TM2CO2 (TM = Ti, Zr, or Hf) hetero-bilayers: type-II semiconductors with tunable band gaps

机译：有趣的二维MoS2 / TM2CO2（TM = Ti，Zr或Hf）异质双分子层的电子性质：带隙可调的II型半导体

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摘要

Two-dimensional (2D) transition metal compound (TMC) monolayers, as well as their van der Waals heterostructures with unique properties, are fundamentally and technologically intriguing. Here, heterostructures consisting of a MoS2 monolayer and TM2CO2 (TM = Ti, Zr or Hf) monolayers are systematically researched by means of the density functional theory (DFT). Different from semiconductor/metal contacts, MoS2 and TM2CO2 monolayers are all semiconductors with band gaps ranging from 0.25-1.67 eV. According to rigorous screening of stacking patterns, MoS2/Zr2CO2 is shown to be an indirect type-II semiconductor with the maximum valence and minimum conduction bands spatially separated on opposite monolayers. Simultaneously, the interface charges transfer from Zr2CO2 to MoS2 results in a built-in field that separates the electrons and holes efficiently. Also, the smaller effective masses of electrons and the holes of band edges indicate the higher carrier mobility. Moreover, strain regulation can make the hetero-bilayer's character a semiconductor-semimetal-metal transition. The physical insights pave the way for the good performance of MoS2/TM2CO2 in next-generation electronic devices and photocatalysts.
机译：二维（2D）过渡金属化合物（TMC）单层及其具有独特性质的范德华异质结构从根本上和技术上都很吸引人。在这里，借助密度泛函理论（DFT）系统研究了由MoS2单层和TM2CO2（TM = Ti，Zr或Hf）单层组成的异质结构。与半导体/金属接触不同，MoS2和TM2CO2单层都是带隙范围为0.25-1.67 eV的半导体。根据对堆叠图案的严格筛选，显示MoS2 / Zr2CO2是一种间接的II型半导体，在相对的单分子层上空间上具有最大价态和最小导带。同时，从Zr2CO2到MoS2的界面电荷转移会形成一个内置场，该场有效地将电子和空穴分开。同样，较小的有效电子质量和带边缘的空穴表示较高的载流子迁移率。而且，应变调节可以使异质双层的特性成为半导体-半金属-金属的过渡。物理见解为MoS2 / TM2CO2在下一代电子设备和光催化剂中的良好性能铺平了道路。

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