First-principles study of structural, mechanical, dynamical stability, electronic and optical properties of orthorhombic CH3NH3SnI3 under pressure

Ibrahim Omer Abdallah Ali (), Daniel P. Joubert and Mohammed S. H. Suleiman
Additional contact information
Ibrahim Omer Abdallah Ali: The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand
Daniel P. Joubert: The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand
Mohammed S. H. Suleiman: Imam Abdulrahman Bin Faisal University

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 9, 1-7

Abstract: Abstract The structural, mechanical, dynamical stability, electronic and optical properties of orthorhombic perovskite CH3NH3SnI3 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 ν 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 CH3NH3SnI3 perovskite is dynamically unstable, while at P = 0.7 GPa, the orthorhombic CH3NH3SnI3 perovskite is dynamically stable. Our calculations show that CH3NH3SnI3 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 G0W0 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 G0W0 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 CH3NH3SnI3 has potential as a low gap solar cell absorber. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2019
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2019-100101-1 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:92:y:2019:i:9:d:10.1140_epjb_e2019-100101-1

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2019-100101-1

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().