First-principles study of structural, mechanical, dynamical stability, electronic and optical properties of orthorhombic C[H.sub.3]N[H.sub.3]Sn[I.sub.3] under pressure

The structural, mechanical, dynamical stability, electronic and optical properties of orthorhombic perovskite C[H.sub.3]N[H.sub.3]Sn[I.sub.3] have been investigated using density functional theory (DFT) and many body perturbation theory calculations under pressure. Elastic parameters such as bulk mo...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2019-12, Vol.92 (9)
Main Authors: Ali, Ibrahim Omer Abdallah, Joubert, Daniel P, Suleiman, Mohammed S.H
Format: Article
Language:English
Subjects:
Analysis
Anisotropy
Density functionals
Optical properties
Perovskite
Specific gravity
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Summary:The structural, mechanical, dynamical stability, electronic and optical properties of orthorhombic perovskite C[H.sub.3]N[H.sub.3]Sn[I.sub.3] have been investigated using density functional theory (DFT) and many body perturbation theory calculations under pressure. Elastic parameters such as bulk modulus B, Young's modulus E, shear modulus G, Poisson's ratio [upsilon] and anisotropy value A have been calculated by the Voigt-Reuss-Hill averaging scheme at 0.7 GPa. The calculations of phonon dispersions at zero pressure showed that the orthorhombic C[H.sub.3]N[H.sub.3]Sn[I.sub.3] perovskite is dynamically unstable, while at P = 0.7 GPa, the orthorhombic C[H.sub.3]N[H.sub.3]Sn[I.sub.3] perovskite is dynamically stable. Our calculations show that C[H.sub.3]N[H.sub.3]Sn[I.sub.3] is a direct band gap semiconductor with an approximate density functional fundamental gap in the range of 0.73 eV to 1.21 eV, depending on the exchange-correlation approximation used. Many body perturbation theory at the [G.sub.0][W.sub.0] level of approximation gives a fundamental band gap of 1.51 eV. In order to obtain optical spectra, we carried out Bethe-Salpeter equation calculations on top of a non-self-consistent [G.sub.0][W.sub.0] calculations. Our calculated optical band gap shows anisotropy with an absorption edge of 1.27 eV in the a direction, 1.36 eV in the b direction and 1.20 eV in the c direction. Optical absorption spectra calculated at the BSE level of approximation show that the structure is a good absorber of light in the IR region, confirming that C[H.sub.3]N[H.sub.3]Sn[I.sub.3] has potential as a low gap solar cell absorber.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2019-100101-1