Abstract
Wurtzite-perovskite heterostructures consisting of a wide bandgap semiconductor and a high dielectric constant oxide afford the possibility of novel optoelectronic applications. In the present paper, the structural and electronic properties of nonpolar ZnO (112¯0) on LaAlO3 (001) substrates are studied by first-principles calculations. We study the initial adsorption of Zn and oxygen atoms on stoichiometric LaAlO3 (001) surfaces, and find that Zn atoms are more strongly bound to the substrate than oxygen atoms. The surface phase diagrams indicate that Zn atoms may substitute La or Al atoms at the nonstoichiometric LaAlO3 (001) surface. The atomic charges, electronic density of states, and band alignment are systematically analyzed for the optimized ZnO/LaO heterojunction. The band gap is found to be nonzero, and the conduction band offset and the valence band offset are 0.36 eV and 2.61 eV, respectively.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
