Abstract
The structural, electronic and optical properties of rocksalt CdO have been studied using the plane-wave-based pseudo-potential density functional theory within generalized gradient approximation. The calculated lattice parameters are in agreement with previous experimental work. The band structure, density of states, and Mulliken charge population are obtained, which indicates that rocksalt CdO having the properties of a halfmetal due to an indirect band gap of -0.51eV. The mechanical properties show that rocksalt CdO is mechanically stable, isotropic and malleable. Significantly, we propose a correct value for e1(0) of about 4.75, which offers theoretical data for the design and application for rocksalt CdO in optoelectronic materials.
Highlights
Electronic structure and optical properties of transparent conductive oxides (TCOS) such as cadmium oxide (CdO) are of tremendously increasing interest, in response to the industrial demand for semiconductor photoelectric device operating in solar cell, liquid-crystal displays (LCD), gas sensor, electrochromic devices and ultraviolet semiconductor laser [1,2]
[3] and other calculations based on density functional theory (DFT) have been performed to study the elastic and electronic properties of the rocksalt CdO over the past two decades [2,3,5,6,7,8,9]
0.66eV [5] and 0.7eV [3], still far smaller than the experimental band gap due to the DFT-generalized gradient approximation (GGA) scheme tends to GGA does correctly predict an indirect band gap for the rocksalt CdO with the maxima of the valence bands occur at the R point and the maxima lie above the conduction band minimum at the Γ point, which results in negative indirect band gap of about
Summary
Electronic structure and optical properties of transparent conductive oxides (TCOS) such as cadmium oxide (CdO) are of tremendously increasing interest, in response to the industrial demand for semiconductor photoelectric device operating in solar cell, liquid-crystal displays (LCD), gas sensor, electrochromic devices and ultraviolet semiconductor laser [1,2]. [3] and other calculations based on density functional theory (DFT) have been performed to study the elastic and electronic properties of the rocksalt CdO over the past two decades [2,3,5,6,7,8,9]. In order to understand the relevant phenomena and design process of new materials, it is necessary to insight into the electronic and optical properties of rocksalt CdO by the theoretical analysis. Many useful results have been obtained, which offers theoretical data for the design and application for rocksalt CdO in optoelectronic materials
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