The structural parameters,electronic structure,chemical bonding and optical properties of hexagonal LiIO_(3) are investigated in the framework of density functional theory.The calculated lattice parameters are in agre...The structural parameters,electronic structure,chemical bonding and optical properties of hexagonal LiIO_(3) are investigated in the framework of density functional theory.The calculated lattice parameters are in agreement with the previous experimental work.The band structure,density of states,and Mulliken charge population are obtained,and indicate that hexagonal LiIO_(3) has an indirect band gap of 2.81 eV.Furthermore,the optical properties are also calculated and analyzed in detail.It is shown that hexagonal LiIO_(3) is a promising dielectric material.展开更多
ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy.The band offsets of the ZnO/Al_(2)O_(3) heterojunction are studied by in situ x-ray photoelectron spectroscopy.The valence band of Al_(2)O_(...ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy.The band offsets of the ZnO/Al_(2)O_(3) heterojunction are studied by in situ x-ray photoelectron spectroscopy.The valence band of Al_(2)O_(3) is found to be 3.59±0.05 eV below that of ZnO.Together with the resulting conduction band offset of 2.04±0.05 eV,this indicates that a type-I staggered band line exists at the ZnO/Al_(2)O_(3) heterojunction.展开更多
文摘The structural parameters,electronic structure,chemical bonding and optical properties of hexagonal LiIO_(3) are investigated in the framework of density functional theory.The calculated lattice parameters are in agreement with the previous experimental work.The band structure,density of states,and Mulliken charge population are obtained,and indicate that hexagonal LiIO_(3) has an indirect band gap of 2.81 eV.Furthermore,the optical properties are also calculated and analyzed in detail.It is shown that hexagonal LiIO_(3) is a promising dielectric material.
基金Supported by the Major Instrumentation Special of the Ministry of Science and Technology of China under Grant No 2011YQ130018Open Foundation of Joint Laboratory for Extreme Conditions Matter Properties,Southwest University of Sci-ence and Technology and Research Center of Laser Fusion,CAEP(No 12zxjk06)the National High-Technology Research and Development Program of China.
文摘ZnO films are grown on c-sapphire substrates by laser molecular beam epitaxy.The band offsets of the ZnO/Al_(2)O_(3) heterojunction are studied by in situ x-ray photoelectron spectroscopy.The valence band of Al_(2)O_(3) is found to be 3.59±0.05 eV below that of ZnO.Together with the resulting conduction band offset of 2.04±0.05 eV,this indicates that a type-I staggered band line exists at the ZnO/Al_(2)O_(3) heterojunction.
