Band alignment of h-BN/Diamond Heterostructures

Hexagonal boron nitride (hBN) and Diamond are ultra-wide-bandgap materials that have gained interest for their excitonic properties at room temperature. Due to the small lattice mismatch between hBN and Diamond(111) they are a suitable pair, where hBN can be grown or transferred to a Diamond(111) substrate. Even with a small lattice mismatch, properties such as stacking sequence, hBN thickness, and surface passivation of Diamond can influence the band alignment along with the excitonic properties. Therefore, in this study we explore the effects of the interface on band alignment. DFT calculations are performed within Quantum Espresso, and subsequent GW and BSE calculations are performed within BerkeleyGW. Our results highlight the effects of band alignment on hBN/Diamond heterostructures, identifying configurations that provide advantageous excitonic properties.