Interaction between Boron Nitride and H-terminated (111) Diamond Surface: A First Principles Investigation

摘要

With the aim of better understanding recent experimental results on field effect transistors (FETs), weperformed density functional theory (DFT) calculations on hydrogen-terminated (111) diamond surfacewith hexagonal boron nitride (BN). In our work, atomic structures and electronic properties of thenanostructures of BN on the hydrogen-terminated (111) diamond surface will be addressed usingfirst-principles DFT based simulation code CONQUEST. The small lattice mismatch of about 0.5%between BN and the H-terminated (111) diamond surface is predicted in good agreement with previousexperiments. The binding energies of the various stacking patterns, the density of states, and the chargedensity distribution [see Fig.1] are calculated and analyzed. It turns out that weak van der Waalsinteractions dominate for BN on these H-terminated (111) diamond surface. Our results provide a betterunderstanding of the interfacial properties of BN/H-diamond and pave the way to further design field effecttransistors (FETs) having high mobility and high carrier density in nanoelectronics.