We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Experimental and theoretical study of the electronic energy structure of phosphorus containing sulfides InPS, TlPS and SnPS.
- Authors
Lavrentiev, A.; Gabrel′yan, B.; Vu, V.; Nikiforov, I.; Nikiforova, V.; Khizhun, O.
- Abstract
The electronic energy structures of three phosphorus-containing sulfides are studied from the experimental K and L X-ray emission spectra, K absorption spectra of sulfur and phosphorus, X-ray photoelectron spectra, and also quantum chemical calculations based on density functional theory (DFT). The fullpotential and all-electron quantum chemical calculations are carried out using the LAPW+lo basis set implemented in the WIEN2k software package [1]. The following exchange-correlation potentials are used for the calculations: PBE, PBE+U, and mBJ [2]. The spin-orbit coupling of Tl 5 d and 5 d electronic states are taken into account in TlPS. All the specific features of the electronic energy structures of the compounds under study are determined in the valence and conduction bands near the Fermi level. The obtained band gaps E are in good agreement with the literature experimental data.
- Subjects
FLUORESCENCE resonance energy transfer; SULFIDES; X-ray emission spectra (Materials analysis); DENSITY functional theory; SPIN-orbit coupling constants; FERMI level
- Publication
Journal of Structural Chemistry, 2017, Vol 58, Issue 6, p1220
- ISSN
0022-4766
- Publication type
Article
- DOI
10.1134/S002247661706021X