Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
Ab initio calculations using full-potential linearized augmented plane-wave (FP-LAPW) have performed on Zn1-xMxO (M = Cd, Cu) materials. Generally, Cd or Cu incorporation on ZnO can decrease the bandgap of Zn1-xMxO and increase the density of states (DOS) at the gap region. Cd doping in ZnO decrease...
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| Format: | Final Project |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/11891 |
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| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Ab initio calculations using full-potential linearized augmented plane-wave (FP-LAPW) have performed on Zn1-xMxO (M = Cd, Cu) materials. Generally, Cd or Cu incorporation on ZnO can decrease the bandgap of Zn1-xMxO and increase the density of states (DOS) at the gap region. Cd doping in ZnO decrease bandgap of Zn1-xMxO as increasing Cd concentration. The Cd doping in ZnO also shift conduction band slightly to the lower energy and also increase the DOS at the conduction band of Zn1-xCdxO. The result of electronic band strucures of Zn1-xCdxO also showed the lines energy splitting. The energy splitting on the Zn1-xCdxO alloy is increased as increasing Cd concentration from 0.125 to 0.375. The result of the Zn1-xCuxO electronic band structures and DOS calculations have the same tendency to the Zn1-xCdxO alloy, but Cu incorporations give the more bandgap narrowing than Cd ones. The Zn1-xCuxO resulting DOS on the maximum valence band and minimum conduction band have the larger DOS than Zn1-xCdxO. |
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