A promising high-efficiency photovoltaic alternative non-silicon material: A first-principle investigation. (November 2018)

• Record Type: Journal Article
• Authors: Rasukkannu, Murugesan; Velauthapillai, Dhayalan; Ponniah, Vajeeston
• Is Part Of: Scripta materialia. Number 156(2018)
• Page Start: 134
• Page End: 137
• Publication Date: 2018-11
• Subjects: HSE06 -- PV materials -- Hybrid density function -- TlBiS2 -- Non-silicon solar cell material; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2018.07.027
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: We demonstrate by means of first-principle calculations that the band structure of TlBiS2 characterizes this material as a promising candidate for photovoltaic applications. Two calculation hybrid functional models are used, one including the spin-orbit coupling and one neglecting it. These calculations show that TlBiS2 has a direct band gap of 1.10 eV in the absence of spin-orbit coupling and 0.67 eV for spin-orbit coupling. The absorption peaks appear in the visible region with a consequently high absorption intensity for both without and with spin-orbit coupling. We show how computational modeling of TlBiS2 can substantially enrich the understanding of photovoltaic properties. Graphical abstract: Unlabelled Image