Electronic structures of SnS and SnS₂

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• 作者：P. E. Lippens ; M. El Khalifi and M. Womes
• 刊名：physica status solidi (b)
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：254
• 期：2
• 全文大小：1952K
• ISSN：1521-3951

文摘

The electronic structures of SnS and SnS₂ 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 L₁ and Sn L₃ 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 ¹¹⁹Sn Mössbauer parameters has been also investigated. The increase of the isomer shift from SnS₂ 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 L₃ 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.