Citation: Haiyu Zhu, Zhuoqun Wen, Wen Xiong, Xingzhan Wei, Zhi Wang. 二维半金属/硅异质结中肖特基势垒高度的准确高效预测[J]. Acta Physico-Chimica Sinica, ;2025, 41(7): 100078. doi: 10.1016/j.actphy.2025.100078 shu

二维半金属/硅异质结中肖特基势垒高度的准确高效预测

Haiyu Zhu ^1,2 ,
Zhuoqun Wen ^2,3,4 ,
Wen Xiong ^3,4 ,
Xingzhan Wei ^2,3,4 ,
Zhi Wang ⁵

1.
School of Optoelectronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China;
2.
Chongqing School, University of Chinese Academy of Sciences, Chongqing 400714, China;
3.
Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China;
4.
University of Chinese Academy of Sciences, Beijing 100049, China;
5.
State Key Laboratory of Semiconductor Physics and Chip Technologies, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

Received Date: 17 January 2025
Revised Date: 2 March 2025
Accepted Date: 4 March 2025

Fund Project: The project was supported by the National Natural Science Foundation of China (12174380, 11904359, 62074021), the Natural Science Foundation of Chongqing, China (CSTB2023NSCQ-LZX0087), and the Natural Science Foundation Project of CQ CSTC, China (cstc2020jcyj-msxmX0822).

肖特基势垒高度(SBH)的准确预测对优化半金属/半导体异质结器件的性能至关重要。目前，二维半金属/半导体异质结构已在实验上得到广泛研究。然而，基于第一性原理的SBH预测通常需要在包含超过10³个原子的超胞中求解从头算哈密顿量。计算复杂度的增加不仅导致效率极低，还限制了异质结器件的设计和优化。本研究采用密度泛函理论结合核心能级对准方法，将过渡金属二碲化物半金属/硅异质结的超胞尺寸减少了一个数量级，计算得到的SBH与实验结果一致。进一步研究了多种二维半金属化合物，结果表明候选材料的空穴SBH均低于电子SBH，此外，厚度效应在三到五层后变得可以忽略不计。本研究为复杂异质结构中SBH计算提供一种高效的计算框架，能够为高性能二维半金属异质结器件的优化设计提供理论依据
- Schottky barrier height,
- Semimetal/silicon heterostructure,
- Core-level energy alignment method,
- First principles,
- Lattice mismatch
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