An accurate description of quantum size effects in InP nanocrystallites over a wide range of sizes

TL;DR

This paper provides a precise parametrization of InP bulk electronic structure and accurately models quantum size effects in InP nanocrystallites across a wide size range, matching experimental data.

Contribution

It introduces a transferable Tight Binding parametrization that effectively describes size-dependent electronic properties of InP nanocrystals.

Findings

Excellent agreement with experimental size-dependent electronic structures

Effective transferability of the Tight Binding parameters

Accurate modeling of quantum size effects in InP nanocrystallites

Abstract

We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated variations in the electronic structure as a function of the cluster size is found to be in excellent agreement with experimental results over the entire range of sizes, establishing the effectiveness and transferability of the obtained parameter strengths.