Premium
Electronic structures of SnS and SnS 2
Author(s) -
Lippens P. E.,
El Khalifi M.,
Womes M.
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600194
Subject(s) - x ray absorption spectroscopy , electronic structure , x ray photoelectron spectroscopy , spectral line , valence (chemistry) , absorption spectroscopy , quadrupole splitting , spectroscopy , electron , chemistry , anisotropy , atomic physics , materials science , analytical chemistry (journal) , crystallography , mössbauer spectroscopy , nuclear magnetic resonance , physics , computational chemistry , optics , quantum mechanics , astronomy , organic chemistry , chromatography
The electronic structures of SnS and SnS 2 have been investigated from first principles calculations to provide a full analysis of the valence and conduction bands. A good agreement with experimental X‐ray photoelectron spectroscopy (XPS), S Kβ X‐ray emission spectroscopy (XES) and X‐ray absorption spectroscopy (XAS) at S K, Sn L 1 and Sn L 3 edges is found and the main features of the spectra are analysed in terms of chemical bonding. In the case of XAS, we show that core‐hole effect is significant at the S K edge. The origin of the 119 Sn Mössbauer parameters has been also investigated. The increase of the isomer shift from SnS 2 to SnS is related to the increase of Sn 5s electron population and correlated to the decreasing intensity of the lowest energy peak of the XAS spectra at the Sn L 3 edge. The values of the quadrupole splitting evaluated from the electric field gradients at the nucleus are explained from the Sn 5p electron anisotropy. Finally, the effects of interlayer interactions and intralayer local distortion are examined by considering different structural models.