Citation: Haiyu Zhu, Zhuoqun Wen, Wen Xiong, Xingzhan Wei, Zhi Wang. Accurate and efficient prediction of Schottky barrier heights in 2D semimetal/silicon heterojunctions[J]. Acta Physico-Chimica Sinica, ;2025, 41(7): 100078. doi: 10.1016/j.actphy.2025.100078 shu

Accurate and efficient prediction of Schottky barrier heights in 2D semimetal/silicon heterojunctions

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).

The accurate prediction of the Schottky barrier height (SBH) holds significant importance for optimizing the performance of semimetal/semiconductor heterojunction devices. Two-dimensional semimetal/semiconductor heterostructures have now been extensively studied experimentally. However, first-principles predictions of the corresponding SBH typically require solving the ab initio Hamiltonian in supercells containing more than 10³ atoms. This high computational complexity not only results in extremely low efficiency but also hinders the design and optimization of heterojunction devices. Herein, we apply density functional theory with a core-level energy alignment method for transition-metal-ditelluride semimetal/silicon junctions, which enables a reduction in supercell size by one order of magnitude. The predicted SBHs show excellent agreement with experiment. We further investigate different 2D semimetal compounds, finding that all candidates exhibit lower SBHs for holes than electrons, with thickness effects becoming negligible beyond three to five layers. This study presents an efficient framework for calculating SBH in complex heterostructures and provides theoretical guidance for the efficient design of high-performance 2D semimetal heterojunction devices.
- Schottky barrier height,
- Semimetal/silicon heterostructure,
- Core-level energy alignment method,
- First principles,
- Lattice mismatch
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