Year: 2017
Type: article
Abstract: In this paper, we have systematically explored the thermoelectric properties of quaternary semiconductor Cu 2 MgSnS/Se 4 along with their structural and electronic properties in two possible phases namely kesterite and stannite by employing first-principles calculations. Although stannite phase is found to be more stable but difference in energy from kestrite phase is marginal (∼75/62 meV per unit cell for CMTS/CMTSe). Both these systems are found to be direct band gap semiconductors with gap ranging from 0.55 to 1.10 eV. The bands are comparatively flat near the top of the valence band, which led to very high Seebeck coefficient ∼300 μ V K −1 in the entire temperature range of study. The estimated Seebeck coefficient is found to be very close to the experimentally reported value for the case of Cu 2 MgSnSe 4 . Calculated power factor and figure-of-merit for both these systems in both possible phases are found to be comparable with state of art thermoelectric materials which are commercially in use. Therefore, these quaternary semiconductors under study are potential candidate materials for thermoelectric applications owing to their additional advantages being non-toxic, inexpensive and earth abundant.
Authors: Sonu Sharma, Pradeep Kumar
Institution: Indian Institute of Technology Mandi
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,880
OpenAlex ID: W2763508714