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Elucidating the role of lattice thermal conductivity in π‐phases of IV‐VI monochalcogenides for highly efficient thermoelectric performance
Author(s) -
Rehman Sajid Ur,
Butt Faheem K.,
Tariq Zeeshan,
Zhang Xiaoming,
Zheng Jun,
Naydenov Genadi,
Ul Haq Bakhtiar,
Li Chuanbo
Publication year - 2020
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.6174
Subject(s) - thermoelectric effect , thermoelectric materials , phonon , materials science , seebeck coefficient , figure of merit , thermal conductivity , condensed matter physics , boltzmann constant , thermodynamics , optoelectronics , physics , composite material
Summary Recently, an emerging new class of cubic π‐polymorphs are being pursued as cost‐effective and relatively less toxic materials for thermoelectric, photovoltaic, and optoelectronic applications. Using density functional formalism and semiclassical Boltzmann transport theory, we have systematically studied the thermoelectric performance of π‐polymorphs. Hybrid functional (HSE03) is employed to realize accurate energy bandgaps, which helps to predict more accurate thermoelectric properties. The thermodynamic stability is observed by binding energies and phonon dispersions. It is observed that the Seebeck coefficients ( S ) are decreasing and electrical conductivities ( σ ) are increasing with carrier concentration. However, thermal conductivities are showing decreasing trends which lead to ultimately increased ZT. π‐GeSe shows a high power factor ~16.50 mW/mK 2 among all π‐polymorphs. The figure of merit, ZT value, of π‐SnS, π‐SnSe, π‐GeS, and π‐GeSe are found to be 0.83, 1.20, 1.28, and 1.63 with optimal carrier concentration at 800 K. The present work highlights the potential of newly discovered cubic π‐polymorphs of chalcogenides for highly efficient thermoelectric materials.