High-Throughput Screening of 2D Dielectric Layers for H-Terminated Diamond Metal-Oxide-Semiconductor Field-Effect Transistors

Two-dimensional (2D) dielectric layers have emerged as promising candidates for hydrogen-terminated diamond (H-diamond) metal-oxide-semiconductor field-effect transistors (MOSFETs) due to their exceptional material properties. However, achieving precise band alignment between 2D dielectrics and H-diamond remains a significant challenge, necessitating tailored material selection, interfacial engineering, and advanced characterization techniques. By leveraging the 2DMatPedia database, we developed a systematic workflow to screen 2D dielectric layers capable of supporting high two-dimensional hole gas (2DHG) densities. From 5279 initial candidates, 38 materials were identified with suitable band gaps (>1 eV), band alignment (ΔE > 0), and minimal lattice mismatch (<3 %). Detailed analysis shows that these 2D dielectric materials consist of two-dimensional oxides, sulfides, and halides. The calculated 2DHG densities span a wide range (3.41×10¹¹ cm⁻² to 1.21×10¹⁴ cm⁻²), with most falling within the ~10¹³ cm⁻² regime. Notably, our analysis reveals a strong linear correlation (R²=0.89) between 2DHG density and the energy level difference (ΔE) between the valence band maximum (VBM) of H-diamond and the conduction band minimum (CBM) of the dielectric layers. This empirical relationship provides an efficient metric for accelerating the discovery of optimal 2D dielectrics. Our work establishes a robust framework for identifying novel 2D dielectric materials for H-diamond MOSFETs and elucidates the fundamental link between 2DHG density and intrinsic material properties.