立方氮化铝(111)/金刚石(111)异质结特性的第一性原理计算OA

Based on first-principles calculations,this study systematically investigates the interface properties of heterojunction formed by cubic aluminum nitride(c-AlN)and diamond.The calculated valence and conduction band offsets are 1.20 eV and 1.93 eV,respectively,indicating the c-AlN(111)/diamond(111)heterojunction exhibits a staggered(type-II)band alignment.The results of interface charge transfer show that the electron density at the c-AlN(111)/diamond(111)interface is localized near the center of the C-N bonds,forming non-polar covalent bonds.Furthermore,the magnitude of the transferred charge density is on the order of 1010 cm-2.This paper reveals,at the atomic scale,the band alignment mechanism and charge transfer characteristics of the c-AlN(111)/diamond(111)heterojunction,providing guidance for designing and tuning the band alignment and carrier transport properties of high-performance AlN/diamond heterojunction.