Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method

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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Main Author: MAHMUD HANNA (NIM 10505012), ATHIYA
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
id id-itb.:11891
spelling id-itb.:118912017-09-27T11:42:36ZAb Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method MAHMUD HANNA (NIM 10505012), ATHIYA Indonesia Final Project INSTITUT TEKNOLOGI BANDUNG https://digilib.itb.ac.id/gdl/view/11891 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. text
institution Institut Teknologi Bandung
building Institut Teknologi Bandung Library
continent Asia
country Indonesia
Indonesia
content_provider Institut Teknologi Bandung
collection Digital ITB
language Indonesia
description 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.
format Final Project
author MAHMUD HANNA (NIM 10505012), ATHIYA
spellingShingle MAHMUD HANNA (NIM 10505012), ATHIYA
Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
author_facet MAHMUD HANNA (NIM 10505012), ATHIYA
author_sort MAHMUD HANNA (NIM 10505012), ATHIYA
title Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
title_short Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
title_full Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
title_fullStr Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
title_full_unstemmed Ab Initio Study of Electronic Structures of Wurtzite Zn1-xMxO (M = Cd, Cu) by Density Functional Theory Based on FP-LAPW Method
title_sort ab initio study of electronic structures of wurtzite zn1-xmxo (m = cd, cu) by density functional theory based on fp-lapw method
url https://digilib.itb.ac.id/gdl/view/11891
_version_ 1822016741255938048

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