STUDI AB INITIO STRUKTUR ELEKTRONIK ZN1-XMXO(M=CD,CU) WURTZITE DENGAN TEORI FUNGSIONAL KERAPATAN BERBASIS METODE FP-LAPW

• Main Author: Mahmud Hanna, Athiya
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/71749
• Institution: Institut Teknologi Bandung

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.