Investigation of the electronic structure of the SbSeBr cluster

Abstract

Abstract:The energy levels of valence bands (VB) in SbSeBr crystals were calculated for investigation of the photoelectron emission spectra of A 5 B 6 C 7 -type crystals. The molecular model of this crystal was used for calculation of VB by the Density Functional Theory (DFT) and Unrestricted Hartree -Fock (UHF) methods. The molecular cluster consisting of 20 molecules of SbSeBr was used for calculations of averaged total density of states including atom vibrations. The spectra of averaged total density of states from VB in the SbSeBr cluster were compared with experimental photoelectron emission spectra from VB of A 5 B 6 C 7 -type crystals. The results of comparison clarify that the atomic vibrations are one of possible reasons for the smoother appearance of the experimental X-ray photoelectron spectrum (XPS).

High-Performance Sub-10 nm Two-Dimensional SbSeBr Transistors through Transport Orientation

“…Moreover, the strong electronegativity of Se and Br atoms in SbSeBr contributes to its great stability . However, the existing studies on 2D SbSeBr predominantly focus on photoelectric, ferroelectric, thermoelectric, and piezoelectric properties, − and its application in transistors remains to be studied.…”