Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations

  • Faezeh Farsinia
  • Maryam DehestaniEmail author
  • Mehdi Molaei
Original Research


In current theoretical study, our main focus is to determine which electronic properties of the CdSe may change by S doping using electronic structure calculations. Our results show that the chemical reactivity of CdxSex-nSn (n = 1–11) is lower than that of CdSe. Natural bond orbital (NBO) analysis that we have performed to understand intermolecular interaction of CdxSex-nSn (n = 1–11) reveals that strong bonds could be established between S atoms and Cd in CdxSex-nSn. Analysis of topological parameters has been used to estimate the S-bond strength. The chemical potential of CdxSex-nSn shows that these compounds have lower chemical potential in comparison to CdSe. The localized orbital locator (LOL), electron location function, and analysis of quantum theory of atoms in the molecule (QTAIM) have been used to investigate the nature of the various possible interactions between Cd, Se, and S atoms.


Natural bond orbital analysis Chemical reactivity HOMO–LUMO Quantum theory of atoms in molecules CdSe S doping 


Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflicts of interest.

Supplementary material

11224_2019_1449_MOESM1_ESM.docx (6.2 mb)
ESM 1 (DOCX 6376 kb)


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  • Faezeh Farsinia
    • 1
  • Maryam Dehestani
    • 1
    Email author
  • Mehdi Molaei
    • 2
  1. 1.Department of ChemistryShahid Bahonar University of KermanKermanIran
  2. 2.Department of PhysicsVali-e-Asr University of RafsanjanRafsanjanIran

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