Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony,The Journal of Physical Chemistry C

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Band Structure, Band Offsets, and Intrinsic Defect Properties of Few-Layer Arsenic and Antimony
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-03-25 , DOI: 10.1021/acs.jpcc.9b11364
Yuanshuang Liu ₁ , Ting Wang ₁ , John Robertson ₂ , Jianbin Luo ₁ , Yuzheng Guo ₃ , Dameng Liu ₁

Affiliation

We present a detailed first-principle study of few-layer arsenic and antimony electronic structures. The band structures of 2D arsenic and antimony are calculated by a hybrid functional with the spin–orbital coupling. The results show that the band gaps of arsenene (monolayer arsenic) and antimonene (monolayer antimony) are 1.93 and 1.52 eV, respectively. It is observed that the band gaps narrow in trilayer arsenic and bilayer antimony. The band alignment with HfO₂ and other 2D materials is calculated to show that HfO₂ is a good candidate as a gate oxide in field effect transistors. It is found that point defects such as a single vacancy or adatom will introduce several defect states in arsenene in the middle of the band gap. Meanwhile, the defect formation energy becomes negative when the Fermi level is close to the band edges. By comparison, the defect formation energy in antimonene is always positive so that the Fermi level pinning should be suppressed in contact with the reactive metal.

中文翻译：

少层砷和锑的能带结构，能带偏移和固有缺陷性质

我们提出了对几层砷和锑电子结构的详细的第一性原理研究。二维砷和锑的能带结构是通过具有自旋-轨道耦合的混合函数计算出来的。结果表明，砷（单层砷）和锑（单层锑）的带隙分别为1.93和1.52 eV。观察到三层砷和双层锑中的带隙较窄。计算出与HfO ₂和其他2D材料的能带对齐，表明HfO ₂在场效应晶体管中作为栅极氧化物是一种很好的选择。发现点缺陷如单个空位或吸附原子将在带隙中间的砷中引入几种缺陷状态。同时，当费米能级接近能带边缘时，缺陷形成能变为负。相比之下，锑中的缺陷形成能始终为正，因此应抑制费米能级钉扎与反应性金属接触。

更新日期：2020-03-26

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