Theoretical analysis of the structural, electronic, optical and thermodynamic properties of trigonal and hexagonal Cs 3
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THE EUROPEAN PHYSICAL JOURNAL B
Regular Article
Theoretical analysis of the structural, electronic, optical and thermodynamic properties of trigonal and hexagonal Cs3Sb2I9 compound Saadi Berri 1,2,a 1 2
Laboratory for Developing New Materials and Their Characterizations, University of Setif 1, Algeria Department of Physics, Faculty of Science, University of M’sila, Algeria Received 18 March 2020 / Received in final form 9 July 2020 / Accepted 25 August 2020 Published online 5 October 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. The structural, electronic, optical and thermodynamic properties of Cs3 Sb2 I9 compound with ¯ 0-D dimer form (hexagonal SP; P 63/mmc, no. 194) and the 2-D layered form (trigonal SP; P3m1, no. 164) phases have been investigated and reported using both FP-LAPW and PP-PW methods. Besides, the thermodynamic properties of the materials of interest have been studied using the quasi-harmonic Debye model accommodating the lattice vibrations effects. The obtained lattice parameters for dimer and layered phase reveal very good accord with experiment. The computed electronic band structures show that in the dimer phase the material of interest is an indirect band-gap (k–Γ) semiconductor, whereas it is a direct band-gap (Γ–Γ) in the layered phase. The semiconducting material Cs3 Sb2 I9 of interest was found to be stable against volume change of 0 to +14%. Moreover, the optical properties of the material in question are also examined and discussed. The effect of pressure and temperature on the studied properties is found to be highly effective in tuning some of the macroscopic properties of the compound in question.
1 Introduction Recently, with the fast-growing technological demands for multifunctional materials, halide perovskite received growing attention due to their interesting physical properties such as their application in solar cells [1,2] and light-emitting diodes(LEDs) [3]. An advantage of the halide perovskite family of compounds is that the properties are highly tunable with chemical composition [4]. Meanwhile, their excellent optoelectronic properties, defect tolerance, easy synthesis and cost effectiveness [5–8]. Furthermore, the power conversion efficiency of perovskite-based solar cells is now becoming comparable to that of silicon photovoltaics [9]. The first record of perovskite-based solar cell efficiency, however, was reported by Miyasaka et al. [10]. Cesium lead halide perovskite nanocrystals have attracted attention as a new class of exhibiting high photoluminescence quantum yields (PLQY), narrow emission [11] and tunable absorption/emission wavelengths [12] has accelerated the emergence and development of perovskite-based nanomaterials for applications such as a
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light-emitting diodes (LEDs), [13] lasers, [14] and visiblelight communication [15]. Recently, it has been predicted that the hybrid organometal trihalide perovskites (OTP) semiconductors possess strong s
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