"Specific features of the electronic structure of III-VI layered semiconductors: recent results on structural and optical measurements under pressure and electronic structure calculations ",
A. Segura, F. J. Manjón, D. Errandonea, J. Pellicer-Porres, V. Muñoz, G. Tobias, P. Ordejón, E. Canadell, A. San Miguel, and D. Sánchez-Portal
Physica Status Solidi (b) 235, 267– 276 (2003)

PDF file

In this paper we review some recent results on the electronic structure of III-VI layered semiconductors and its dependence under pressure, stressing the specific features that differentiate their behaviour from that of tetrahedrally coordinated semiconductors. We will focus on several unexpected results that have led to changes in the image that was currently accepted a few years ago. Intralayer bond angles change under pressure and the layer “thickness” remains virtually constant or increases. As a consequence, models based in intra- and inter-layer deformation potentials fail in explaining the low pressure nonlinearity of the band gap. Numerical-atomic-orbital/density-functional-theory electronic structure calculations allow for an interpretation of the evolution of the absorption edge under pressure. In particular, they show how the structure of the non-degenerated valence band maximum in InSe becomes more complex under pressure leading to a non-conventional direct-to-indirect crossover. The valence band maximum in InSe above 4 GPa exhibits a quite singular feature: a “ring-shaped” constant energy surface and, consequently, a density of states depending on energy as in 2D electronic systems.