Research of energy structure of crystalline compounds in Ag(Tl)-As(Р)-S(Se) systems

O.O. Spesyvykh; T.M. Zajac; I.M. Yurkin; I.I. Nebola; M.M. Pop; V.M. Rubish

doi:10.15330/pcss.25.4.795-800

Authors

O.O. Spesyvykh Uzhhorod National University, Uzhgorod, Ukraine
T.M. Zajac Uzhhorod National University, Uzhgorod, Ukraine
I.M. Yurkin Uzhhorod National University, Uzhgorod, Ukraine
I.I. Nebola Uzhhorod National University, Uzhgorod, Ukraine
M.M. Pop Uzhgorod National University, Uzhgorod, Ukraine; Institute for Information Recording, NAS of Ukraine, Uzhgorod Ukraine
V.M. Rubish Uzhgorod National University, Uzhgorod, Ukraine; Institute for Information Recording, NAS of Ukraine, Uzhgorod Ukraine

DOI:

https://doi.org/10.15330/pcss.25.4.795-800

Keywords:

photoemission threshold, semi-empirical calculations, valence band, conduction band, Fermi lervel, electron affinity

Abstract

The paper presents the results of studying the peculiarities of formation of the valence band and the conduction band of crystalline compounds in Ag(Tl)-As(P)-S(Se) systems with sp³-type bond by using the photoelectron spectroscopy method. From the spectral distribution of photoemission by energy, the crystal photoelectron work function hν₀ was determined. It was shown that the use of a limited basis (only ionization potentials of atoms and interatomic distances) for crystals with sp³-type bond within the framework of the LCAO model gives sufficiently accurate results of the position of the valence band top and the electron affinity value. Calculations show that the position of the valence band top defines the bonds of As-S(Se) and P-S(Se) atoms, while the hybridized orbitals of Ag and Tl atoms are formed in the conduction band.

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