Investigations of the Thermoelectric Potential of Single-Layered SiC and ZnO via First-Principles Calculations
Bakhtiar UL HAQ, Se-Hun KIM, R. AHMED, N. ALI, Zulfiqar Ali SHAH, Ubaid TANTARY, M. JAWAD
Abstract: Materials for Thermoelectric applications have been substantially explored recently due to growing demands for renewable energy production. This article reports the thermoelectric response of single-layered ZnO (SL-ZnO) and single-layered SiC (SL-SiC) in the present first-principles work. The carrier concentration and density of states (DOS) associated with the SL-SiC are greatly altered by chemical potential and temperature. DOS of SL-SiC approaches as high as ~158×1021 e/cm3 for electrons and ~74 ×1021 e/cm3 for holes, whereas it remains relatively stable (~13-59×1021 e/cm3) for SL-ZnO. This suggests greater tunability of thermoelectric SL-SiC. The Seebeck coefficients of these 2D materials show symmetric behavior around the Fermi level, with opposite signs for n- and p-type doping and a slight decrease at higher temperatures. Their power factors (PF = S2σ/τ) increase with temperature, peaking at ~5.44×1011 Wm-1K-2s-1 for n-type SL-SiC and ~2.47×1011 Wm-1K-2s-1 for p-type SL-ZnO, highlighting optimal carrier types and thermoelectric potential of these 2D materials at elevated temperatures.
Keywords
Thermoelectric Materials, First-Principles Calculations, Power Factor, Two-Dimensional Materials, Renewable Energy Applications
Published online 4/25/2026, 8 pages
Copyright © 2026 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Bakhtiar UL HAQ, Se-Hun KIM, R. AHMED, N. ALI, Zulfiqar Ali SHAH, Ubaid TANTARY, M. JAWAD, Investigations of the Thermoelectric Potential of Single-Layered SiC and ZnO via First-Principles Calculations, Materials Research Proceedings, Vol. 64, pp 639-646, 2026
DOI: https://doi.org/10.21741/9781644904091-80
The article was published as article 80 of the book Energy Futures
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
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