On the Origin of the -4.4 eV Band in CdTe(100)"

TL;DR

This paper provides the first theoretical analysis of the -4.4 eV band in CdTe(100), using Green's functions and tight-binding models to explain its origin from the valence band top.

Contribution

It introduces a novel theoretical approach to explain the origin of the -4.4 eV band in CdTe(100) using Green's functions and empirical tight-binding parameters.

Findings

First theoretical description of the -4.4 eV band in CdTe.

Identification of the band as arising from the valence band top.

Agreement with experimental ARPES data.

Abstract

We calculate the bulk- (infinite system), (100)-bulk-projected- and (100)-Surface-projected Green's functions using the Surface Green's Function Matching method (SGFM) and an empirical tight-binding hamiltonian with tight-binding parameters (TBP) that describe well the bulk band structure of CdTe. In particular, we analyze the band (B--4) arising at --4.4 eV from the top of the valence band at $\Gamma$ according to the results of Niles and H\"ochst and at -4.6 eV according to Gawlik {\it et al.} both obtained by Angle-resolved photoelectron spectroscopy (ARPES). We give the first theoretical description of this band.