Thermotical Investigations of the Electronic and Thermoelectric Properties of Metal Oxide Materials
Student: Hind Alqurashi
Degree: Ph.D., May 2022
Major Professor: Dr. Bothina Manasreh
Modeling & Simulation
Thermoelectric (TE) materials are solid state devices that could be designed using two dissimilar materials such as n-type and p-type semiconductors. They are designed to convert thermal energy from a temperature gradient into electrical energy and visa versa.
Oxide materials are promising materials for TE applications due to their low cost, abundance and stability against decomposition at high temperatures.
Using metal oxide materials in thermoelectric generators.
- The density functional theory method is used to calculate the structural and electronic properties of the ZnO and CdO pure and alloyed oxides.
- The semi-classical Boltzmann transport theory is used to calculate the thermoelectric properties that include seebeck coefficient, electrical conductivity, and electronic thermal conductivity of the materials.
- Electronic and thermoelectric properties of ZnxCd1-xO (x= 0.125, 0.25,0.375, 0.5, 0.625, 0.75, 0.875, and 1) alloys are investigated.
- Using the GGA-PBE functional, ZnO exhibits direct band gap of 0.731 eV and CdO presents negative and indirect band gap of -0.501 eV, while using GGA-mbj, the band gap vales were improved to reach 2.670 eV for ZnO and 1.19 eV for CdO.
The metal oxide materials could be good semiconductor materials for thermoelectric devices because they have high Seebeck coefficient and a high thermal stability.
The band gaps of ZnxCd1-xO ternary alloys are improved using GGA-mbj hybrid functional as compared to the GGA-PBE functional.
Phonon calculation to investigate stability of structure.
Calculating lattice thermal conductivity.
Calculating figure of merit.