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Open AccessArticle

First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application

Department of Computing, Mathematics and Physics, Western Norway University of Applied Sciences, Inndalsveien 28, Box 5063, 5003-5268 Bergen, Norway
Center for Materials Science and Nanotechnology, Department of Chemistry, University of Oslo, Box 1033 Blindern N-0315, 0001-1299 Oslo, Norway
Author to whom correspondence should be addressed.
Materials 2019, 12(17), 2667;
Received: 12 July 2019 / Revised: 8 August 2019 / Accepted: 17 August 2019 / Published: 22 August 2019
We use first-principle calculations based on hybrid functional and the Bethe-Salpeter equation method to investigate the electronic and optical properties of dichalcogenide TlGaTe2. Based on theoretical studies, TlGaTe2 has until recently been considered as an indirect band gap material, however; by employing more accurate hybrid functional model, we showed that although TlGaTe2 has an indirect band gap of 1.109 eV, it also exhibits a fundamental direct band gap of 1.129 eV. Our finding was further confirmed by the optical studies on TlGaTe2, which show that the absorption peak is registered at a photon energy of 1.129 eV. It was also shown that TlGaTe2 has high optical absorption peaks in the visible region. Based on phonon and elastic constant calculations, it was shown that TlGaTe2 is dynamically and mechanically stable. Our findings show that TlGaTe2 is a potential candidate for photovoltaic application. View Full-Text
Keywords: HSE06; PV materials; hybrid functional; TlGaTe2; absorption material HSE06; PV materials; hybrid functional; TlGaTe2; absorption material
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Rasukkannu, M.; Velauthapillai, D.; Vajeeston, P. First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application. Materials 2019, 12, 2667.

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