Structural, elastic, electronic, and thermoelectric properties of chalcopyrite B 2 BiN alloys: a first-principles study
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Structural, elastic, electronic, and thermoelectric properties of chalcopyrite B2BiN alloys: a first‑principles study Slimane Tab1 · Abdelkader Boudali1 · Mohamed Berber2,3 · Mohamed Driss khodja1 · Omari Lhaj El Hachemi4 · Hayat Moujri5 Received: 6 April 2020 / Accepted: 13 June 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this paper, we have investigated the structural, elastic, electronic, and thermoelectric properties of chalcopyrite B 2BiN using the first-principles calculations via the density functional theory (DFT) implemented in wien2k code. We negative the energy formation founded indicates the stability of these alloys in ambient conditions. The obtained results predict that the studied system shows a brittle and stiff behavior based on the analysis of the elastic constants and their derived parameters such as Young’s modulus (220–240 GPa), Poisson’s ratio (0.163–0.188), and the Debye temperature (503.33 K). Moreover, the compound has an indirect bandgap of 1.37 eV, which is close to the ideal value of 1.40 eV for the solar light absorber. Its merit factor (ZT) varies from 0.96 and 0.92 for temperatures ranging between 300 and 900 K and a high value of the Seebeck coefficient (S) of 2750 μV/K at 300; these two important parameters allow the B 2BiN structure to have an improvement in thermoelectric performance and can be a potential candidate for solar panel devices. To the best of our knowledge and according to the researches available in the literature, there are no experimental and theoretical studies on elastic and thermoelectric properties of B2BiN. Keywords First-principles computation · Chalcopyrite B2BiN · GGA-PBEsol approximation · TB-mBJ · Thermoelectric
1 Introduction Thermoelectric conversion (TE) is a method for the direct conversion of heat energy into electricity. It was considered as an efficient approach for using the exhaust heat [1] by exploiting the Seebeck effect. The performance of thermoelectric materials can be evaluated based on the * Mohamed Berber [email protected] 1
Laboratory of Physico‑Chemical Studies, University of Saida, Saida, Algeria
2
Centre Universitaire Nour Bachir El Bayadh, 32000 El Bayadh, Algeria
3
Laboratoire d’Instrumentation et Matériaux Avancés, Centre Universitaire Nour Bachir El-Bayadh, BP 900 route Aflou, 32000 El Bayadh, Algeria
4
Faculty of Sciences Ain Chock, LPMMAT, Hassan II University of Casablanca, Casablanca, Morocco
5
Renewable Energy Laboratory and Dynamic Systems, Faculté des Sciences Ain‑Chock, Université Hassan II de Casablanca, Casablanca, Morocco
dimensionless ZT merit factor. However, one of the considerable challenges in thermoelectric is to advance material systems that have a high value of ZT. The thermoelectric effect occurs because the charge carriers (holes or electrons) in metals and semiconductors are relatively free to move while carrying the charge as well as heat. Recently, chalcogenide and chalcopyrite intermetallic compounds with the formula ABX2 have been l
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