First principles calculation of the valence band offsets for \b{eta}- polytype of A3B6 layered crystals

TL;DR

This study uses first principles calculations to analyze how the valence band offsets in eta3B6 layered crystals vary with thickness, revealing a threshold beyond which the offsets stabilize.

Contribution

It provides the first detailed first-principles analysis of valence band offsets in eta3B6 layered compounds as a function of crystal thickness.

Findings

Valence band offsets stabilize beyond 12 layers.

Thickness influences the photothreshold in layered crystals.

First-principles approach effectively models layered crystal properties.

Abstract

The valence band offsets (VBO) for the \b{eta}-type A3B6 layered compounds depending on the thickness of the crystals have been investigated from the first principles, based on the density functional theory. To simulate the structure of a given thickness the periodic slab model was used. Two adjacent crystal slabs consisting of several layers were separated by a vacuum region of two-layer width. It is shown that at the crystal thickness more than 12 layers, photothreshold practically becomes independent on the thickness of the crystal.