期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 64, 期 9-10, 页码 1675-1679出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/S0022-3697(03)00071-4
关键词
oxides; semiconductors; ab initio calculations; electronic structure
The crystal structure, electrical behaviors and band structure of new delafossite-type CuInO2, which was newly synthesized in our previous study, were investigated to compare with those of isostructural CuAlO2. The structure of CuInO2 is rhombohedral, and its lattice parameters are larger than those of CuAlO2. CuAlO2, shows both p-type semiconductor with a conductivity of 6.7 X 10(-5) S m(-1) at 600 K, which is smaller than that (9.4 X 10(-2) S m(-1)) of CuAlO2, and n-type semiconductor with a conductivity of 4.4 X 10(-1) S m(-1) at 600 K. The band structure calculations based on the density functional theory indicate that CuInO2 is a semiconductor having a 0.49 eV indirect band gap. The bands lying near the Fermi level of CuInO2 are mainly made up from the Cu-3d and O-2p wave functions. (C) 2003 Elsevier Ltd. All rights reserved.
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