Electric-Field Engineering and SISSO Prediction of Schottky Barrier Heights

Reliable prediction of Schottky barrier height (SBH) under electric field has been targeted for the rational design of nanoelectronics, but it remains significant challenges mainly owing to the diverse and complex interfaces of functional heterojunctions. Here, we reported a predictive SBH descriptor for graphene/transition metal dichalcogenides MX ₂ (M = Cr, Mo, W; X = S, Se) based on combined first-principles calculations and symbolic regression method SISSO (Sure Independence Screening and Sparsifying Operator). Based on large set of C-MX ₂ heterostructures and their properties, physically interpretable descriptor δ, has been proposed and demonstrated with accurate prediction capacity for p-type SBH under different electric field conditions, achieving a high coefficient of determination ( R ² = 0.944). The descriptors δ are primarily composed of the atomic radius of the chalcogen element, the lattice constant of the heterostructure, and the magnitude of the applied vertical electric field. The first two reflect the structural characteristics, while the latter comprehensively represents the electronic properties. Benefitting from the well-defined physical significance of the descriptor, the model’s transferability has been further validated in telluride-based heterojunctions.