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Exploring the thermoelectric response of novel polymorphs of ZnO for renewable energy applications using first-principles approaches

SAIRA SHABBIR1, A. SHAARI1, BAKHTIAR UL HAQ2,* , S. ALFAIFY2, R. AHMED1,3, M. AHMED3

Affiliation

  1. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia
  2. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
  3. Center for High Energy Physics, University of the Punjab, Quid-e-Azam Campus Lahore-54590 Pakistan

Abstract

The inexpensive, earth abundant, and non-toxic thermoelectric materials are relentlessly demanded to realize the dream of sustainable energy and overcome the energy crisis. To do so, a lot of studies are being conducted on different materials at different levels. However, the energy crisis is still a big challenge. Some polymorphs of zinc oxide (ZnO) being cheaper, non-toxic, and exhibiting good thermoelectric response at high temperatures have shown its adequate potential to play a role in sustainable energy technologies. In this study, we attempt to explore the thermoelectric response of different types of ZnO polymorphs named as sphalerite, wurtzite, CsCl, NiAs, GeP, BeO, 5-5 type versus chemical potential and temperature and the study is carried out by full-potential (FP) linearised (L) augmented plane wave (APW) plus local orbitals (lo) (FPL(APW+lo) approach structured within density functional theory (DFT) and Boltzmann transport theory. Our obtained results of thermoelectric power factors for sphalerite, wurtzite, CsCl, NiAs, GeP, BeO, 5-5 type of the polymorphs of ZnO are recorded as 8.04 × 1011 W/mK 2 s, 7.01 × 1011 W/mK 2 s, 11.7 × 1011 W/mK 2 s, 4.90 × 1011 W/mK 2 s, 4.97 × 1011 W/mK 2 s, 2.28 × 1011 W/mK 2 s, and 5.31 × 1011 W/mK 2 s respectively. Hence, the considered polymorphs of ZnO have been found to exhibiting the great potential to replace expensive, rare, and toxic thermoelectric materials.

Keywords

ZnO Polymorphs, Thermoelectric properties, Density functional theory, Seebeck coefficient, Power factor.

Citation

SAIRA SHABBIR, A. SHAARI, BAKHTIAR UL HAQ, S. ALFAIFY, R. AHMED, M. AHMED, Exploring the thermoelectric response of novel polymorphs of ZnO for renewable energy applications using first-principles approaches, Optoelectronics and Advanced Materials - Rapid Communications, 15, 5-6, May-June 2021, pp.286-293 (2021).

Submitted at: Oct. 2, 2020

Accepted at: June 11, 2021