物理化学学报2025，Vol.41Issue(7)：95-102,8.DOI:10.1016/j.actphy.2025.100078
二维半金属/硅异质结中肖特基势垒高度的准确高效预测
Accurate and efficient prediction of Schottky barrier heights in 2D semimetal/silicon heterojunctions
摘要
Abstract
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.关键词
肖特基势垒高度/半金属/硅异质结构/核心能级对准方法/第一性原理/晶格失配Key words
Schottky barrier height/Semimetal/silicon heterostructure/Core-level energy alignment method/First principles/Lattice mismatch分类
化学化工引用本文复制引用
诸海渝,文卓群,熊稳,魏兴战,王峙..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].物理化学学报,2025,41(7):95-102,8.基金项目
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).国家自然科学基金(12174380,11904359,62074021)及重庆市自然科学基金(CSTB2023NSCQ-LZX0087,cstc2020jcyj-msxmX0822)资助项目 （12174380,11904359,62074021）
