First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS 3
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THE EUROPEAN PHYSICAL JOURNAL B
Regular Article
First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3 Ping Zhang 1 , Baishu Chen 1 , Wenxia Zhu 1 , Chang Wang 1 , Wei Zhang 2,a , Yuanzuo Li 3 , and Weilong Liu 4 1 2 3 4
College College College College
of of of of
Science, Heilongjiang Bayi Agricultural University, Daqing 163319, P.R. China Engineering, Heilongjiang Bayi Agricultural University, Daqing 163319, P.R. China Science, Northeast Forestry University, Harbin 150040, P.R. China Physics, Harbin Institute of Technology, Harbin 150001, P.R. China
Received 14 February 2020 / Received in final form 29 March 2020 Published online 1 June 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. The structural, mechanical and thermal properties of perovskite BaZrS3 have been investigated in terms of first-principles plane-wave pseudopotential method. Four structures such as GdFeO3 -type, BaNiO3 -type, NH4 CdCl3 -type and CaTiO3 -type structures are considered. The results show that the calculated lattice structural results of perovskite BaZrS3 with the GdFeO3 -type phase are in good agreement with the available experimental data. It is predicted that those structures are thermodynamically stable. The structural stability order of the four phases is GdFeO3 -type > NH4 CdCl3 -type > CaTiO3 -type > BaNiO3 -type from the calculated formation energies. The elastic constants of the four structures prove that GdFeO3 -type, NH4 CdCl3 -type and CaTiO3 -type structures are mechanically stable while the BaNiO3 type structure is mechanically unstable. The mechanical properties of perovskite BaZrS3 such as the bulk modulus, shear modulus, Young’s modulus and elastic anisotropy were calculated from the obtained elastic constants. The analysis of B /G ratio confirms that perovskite BaZrS3 is ductile materials. In particular, we firstly report the theoretical prediction of the thermal properties including Debye temperature and melting temperature of perovskite BaZrS3 .
1 Introduction The organic-inorganic lead halide perovskites with only earth-abundant elements have received considerable attentions because of the recorded power conversion efficiency (PCE) of the photovoltaic solar cells in the 20% range [1–3]. Despite these remarkable properties, there are some disadvantages in their commercial application such as their toxicity and instability issues. To overcome these problems, current research efforts have been devoted to searching for new photovoltaic materials. Recently, transition metal chalcogenide perovskites ABX3 (A is Ba, Sr or Ca, B is Ti, Zr or Hf and X is S or Se), which are more environmentally friendly as compared to lead halide perovskites, have been proposed for a novel class of semiconductors with potential photovoltaic and optoelectronic applications [4–7]. As the family of transition metal chalcogenide perovskites, BaZrS3 is a prototypical chalcogenide perovskite. It consists of only earth-abunda
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