Stability, Structural and Electronic Properties of Indium Phosphide Wurtzite-Diamantane Molecules and Nanocrystals: A Density Functional Theory Study

Abstract

The density functional theory is applied for examining the electronic structure and spectroscopic properties for InP wurtzite molecules and nanocrystals. In this paper we present calculations of the energy gap, bond lengths, IR and Raman spectrum, reduced mass and force constant. The results of the presented work showing that the InP’s energy gap was fluctuated about to experimental bulk energy gap (1.49 eV). Results of spectroscopic properties including IR and Raman spectrum, reduced mass and force constant as a function of frequency were in accordance with the provided experimental results. In addition, the study of the Gibbs free energy proved the stability phase of InP wurtzoids against transition to InP diamondoids structure.