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
s, 7.01 × 1011 W/mK
s, 11.7 × 1011 W/mK
s, 4.90 × 1011 W/mK
s, 4.97 × 1011 W/mK
× 1011 W/mK
s, and 5.31 × 1011 W/mK
s respectively. Hence, the considered polymorphs of ZnO have been found to
exhibiting the great potential to replace expensive, rare, and toxic thermoelectric materials.
ZnO Polymorphs, Thermoelectric properties, Density functional theory, Seebeck coefficient, Power factor.
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