文献类型：期刊文献

英文题名：Electric-field engineering and SISSO prediction of Schottky barrier heights

作者：Chen, Qian[1];Sun, Chenghua[2];Wang, Xinjie[1];Wang, Lixuan[1];Xu, Qingguo[6];Zhang, Rui[4];Hu, Jisong[3,5];Hao, Guoqiang[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai 200237, Peoples R China;[2]Swinburne Univ Technol, Dept Chem & Biotechnol, Melbourne, Vic 3122, Australia;[3]Hanshan Normal Univ, Sch Mat Sci & Engn, Sch Chem & Environm Engn, Chaozhou 521041, Guangdong, Peoples R China;[4]Shanghai Inst Technol, Fac Chem Engn & Energy Technol, Shanghai 201418, Peoples R China;[5]Shenzhen Univ, Coll Phys & Optoelect Engn, Coll Mat Sci & Engn, Shenzhen 518060, Peoples R China;[6]Shanghai Solar Energy Res Ctr Co Ltd, Shanghai 201100, Peoples R China

年份：2026

卷号：269

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：;EI(收录号：20261820609997);WOS:【SCI-EXPANDED(收录号:WOS:001759941400001)】；

基金：Funding This work was supported by the National Natural Science Foundation of China, 22303031.

语种：英文

外文关键词：Transition metal dichalcogenides; Schottky barrier height; Machine learning; Density functional theory

摘要：Reliable prediction of the Schottky barrier height (SBH) under an electric field has been targeted for the rational design of nanoelectronics, but significant challenges remain mainly owing to the diverse and complex interfaces of functional heterostructures. Here, we report a predictive SBH descriptor for graphene/transition metal dichalcogenides (MX2, where M = Cr, Mo, W; X = S, Se) based on combined first-principles calculations and Sure Independence Screening and Sparsifying Operator (SISSO). Drawing on a representative set of 77 C-MX2 samples, a physically interpretable descriptor delta was identified via the SISSO algorithm. The derived descriptor demonstrates an accurate prediction capacity for the p-type SBH (& Fcy;p) across the full in-distribution S/Se dataset. Specifically, the model achieved a high coefficient of determination (R2 = 0.934), a root mean squared error (RMSE) of 0.124 eV, and a mean absolute error (MAE) of 0.101 eV for the testing set. Benefitting from the welldefined physical significance of the descriptor, the model's out-of-distribution generalization has been further validated in previously unseen telluride-based heterostructures (C-MoTe2 and C-WTe2), yielding exceptional R2 values of 0.997 and 0.995, respectively. The descriptor delta = Rm2 aeE is primarily composed of the atomic radius of the chalcogen element (Rm2), the lattice constant (a) of the heterostructures, and the magnitude of the applied vertical electric field (E). The first two reflect the structural characteristics, while the latter comprehensively represents the electronic properties.