First-principles investigation of electric field-induced electronic modulation in bilayer hexagonal boron nitride

Abstract

Hexagonal boron nitride (h-BN) is a prominent two-dimensional material with critical applications in nanoelectronics and optoelectronics. The weak van der Waals forces holding the layers of bilayer h-BN allow for different stacking configurations, offering highly tunable electronic properties. This work uses density functional theory (DFT) calculations to determine the electronic properties of bilayer h-BN under various electric field strengths (−1.0 V/Å  to 1.0 V/Å). Orbital-based analysis was employed to study the density of states modulation. The results show a band gap reduction across all configurations driven by the Giant Stark Effect (GSE), alongside a unique electric field-induced direct-to-indirect band transition in the AB1′ stacking.