Pressure effect on structural stability and optical absorption of triclinic NbS3 from DFT and many-body perturbation calculations

Bonaventure Dusabe (), Guy Moïse Dongho-Nguimdo and Daniel P. Joubert
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Bonaventure Dusabe: Institute of Mathematics and Physical Sciences (IMSP), University of Abomey-Calavi
Guy Moïse Dongho-Nguimdo: College of Science, Engineering and Technology, University of South Africa
Daniel P. Joubert: The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 7, 1-12

Abstract: Abstract In this paper, we investigated the structural stability, mechanical, vibrational, electronic, and optical properties; and the exciton binding energy of the quasi 1D transition metal trichalcogenide NbS3 under pressure. The structural properties are in good agreement with previous computational and experimental studies. Calculated elastic constants satisfy the Born stability criteria and suggest that NbS3 is mechanically stable against distortion under pressure up to 4.84 GPa. Vibrational properties via phonon calculations showed that NbS3 is dynamically stable when submitted to small atomic displacements. The results predict the maximum optical absorption coefficient of the bulk NbS3 at 5.13 × 105 cm−1 and it occurs in the visible range spectrum at 3.09 eV. From G0W0 and BSE calculations, we found that the size of the optical bandgap reduces from 1.01 to 0.48 eV as the pressure increases from 0 to 4 GPa. Our calculations also predicted the existence of bound excitons with binding energy ranges from 130 to 160 meV. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10060-3

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