ANALYSIS OF ELECTRONIC AND THERMOELECTRIC PROPERTIES OF CU-DOPED ZNO MATERIAL USING DENSITY FUNCTIONAL THEORY METHOD

• Main Author: Zendrato, Febriman
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/79514
• Institution: Institut Teknologi Bandung

ZnO is a material that is quite promising for thermoelectric applications, especially at high temperatures because it is non-toxic and cheap. However, the wide band gap and low electrical conductivity cause its thermoelectric properties to be low. Herein, the electronic and thermoelectric properties of Cu-doped ZnO are simulated and calculated using the Density Functional Theory (DFT) method. The electronic structure of Cu-doped ZnO consisting of band structure and density of states was simulated and calculated using first principle calculations using Quantum Espresso (QE) with Hubbard correction. The results of electronic structure calculations show a narrowing of the band gap for all Cu-doped ZnO structures (CuiO, CuiT, CuZn, VO+CuZn+Cui, and VZn+CuZn+Cui) from bulk ZnO. Further calculation using BoltzTraP (Boltzmann Transport Properties) is used to determine thermoelectric properties such as Seebeck coefficient, electrical conductivity, thermal conductivity, and ZT (figure of merit). The BoltzTraP2 calculation results show that the VO+CuZn+Cui and VZn+CuZn+Cui structures experience an increase in ZTe values, especially in the room temperature range up to 500 K. So this structure has the potential to become a thermoelectric material.