Structural,electronic and optical properties of CdxZn1 − xS alloys from first-principles calculations |
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Authors: | Meiling Xu Yongfeng Li Bin Yao Zhanhui Ding Gang Yang |
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Institution: | 1. Key Laboratory of Physics and Technology for Advanced Batteries (Ministry of Education), College of Physics, Jilin University, Changchun 130012, People''s Republic of China;2. State Key Lab of Superhard Materials and College of Physics, Jilin University, Changchun 130023, People''s Republic of China |
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Abstract: | Structural, electronic and optical properties as well as structural phase transitions of ternary alloy CdxZn1 − xS have been investigated using the first-principles calculations based on the density functional theory. We found that the crystal structure of CdxZn1 − xS alloys transforms from wurtzite to zinc blende as Cd content of x=0.83. Effect of Cd content on electronic structures of CdxZn1 − xS alloys has been studied. The bandgaps of CdxZn1 − xS alloys with wurtzite and zinc blende structures decrease with the increase of Cd content. Furthermore, dielectric constant and absorption coefficient also have been discussed in detail. |
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Keywords: | CdS ZnS CdxZn1 &minus xS First-principles calculations Electronic structure |
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