Exploring novel phase of tin sulfide for photon/energy harvesting materials.
In: Solar Energy, Jg. 169 (2018-07-15), S. 648-657
academicJournal
Zugriff:
Recently discovered novel π-SnS (cubic phase) has gained much attention due to suitable nature for several optoelectronic devices and thermoelectric applications. Local density approximation (LDA) and generalized gradient approximation (GGA) with ultra-soft pseudo-potential (UPP) technique within density functional theory (DFT) are used to study the structural, electronic, optical, and elastic properties of π-SnS. The structural properties show good consistency with previous results. The band structure study shows that its nature is indirect with bandgap 1.073/1.37 eV (LDA/GGA). The calculated elastic constants satisfy the Born stability criteria which are determined for the first time as per our knowledge. On the basis of Voigt-Reuss-Hill approximation, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, Lame’s coefficients, average sound velocity and Debye temperature are determined. In LDA/GGA the value of Bulk modulus is estimated 55.32/20.98 GPa, which is in good agreement to that calculated with Birch-Murnaghan equation of state (EOS). The 2D and 3D surface visualization of bulk, shear and Young’s moduli suggest that π-SnS is elastically anisotropic. In LDA/GGA the value of Debye temperature (θ D ) is estimated as 361.01/299.39 K. The thermal conductivity of π-SnS could be high due to high Debye temperature (θ D ) relative to α-SnS (θ D ∼ 270 K). Additionally, for the first time transversal and longitudinal wave velocities in [1 0 0], [1 1 0] and [1 1 1] directions are calculated. In the view of present studies π-SnS could be suitable candidate for exploitation in optoelectronic, thermoelectric and energy storage devices. [ABSTRACT FROM AUTHOR]
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Exploring novel phase of tin sulfide for photon/energy harvesting materials.
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Autor/in / Beteiligte Person: | Rehman, Sajid Ur ; Butt, Faheem K. ; Ul Haq, Bakhtiar ; AlFaify, Salem ; Khan, Waheed S. ; Li, Chuanbo |
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Zeitschrift: | Solar Energy, Jg. 169 (2018-07-15), S. 648-657 |
Veröffentlichung: | 2018 |
Medientyp: | academicJournal |
ISSN: | 0038-092X (print) |
DOI: | 10.1016/j.solener.2018.05.006 |
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