Band alignment of nonpolar (101¯0) ZnO on (112) LaAlO3

Abstract The stability and band alignments of ZnO on (112) LaAlO 3 substrates are studied by first-principles calculations. We have created the ZnO/LaAlO 3 heterostructure by consideration of the initial adsorption of the first ZnO layers on (112) LaAlO 3 surfaces. The atomic charges, electronic density of states, and band alignment are systematically analyzed for the optimized ZnO/LaAlO 3 heterojunction. The ZnO/LaAlO-terminated LaAlO 3 heterostructure is a potential candidate for the design of ZnO-based metal oxide semiconductor devices because the band offsets are larger than 1 eV and the interface does not produce any gap states.