Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloy

TL;DR

This study uses electronic stress tensor analysis to investigate the bonding characteristics of molecules in the gas phase during the CVD process for GeSbTe alloys, revealing intermediate properties and correlations with force constants.

Contribution

It introduces the application of electronic stress tensor analysis to characterize chemical bonds in gas-phase molecules relevant to CVD of GeSbTe alloys, highlighting new insights into bond properties.

Findings

Molecules exhibit intermediate properties between alkali metals and hydrocarbons.

Weak correlation between bond dissociation energy and stress tensor-based bond order.

Strong correlation between bond order and force constant.

Abstract

We analyze the electronic structure of molecules which may exist in gas phase of chemical vapor deposition process for GeSbTe alloy using the electronic stress tensor, with special focus on the chemical bonds between Ge, Sb and Te atoms. We find that, from the viewpoint of the electronic stress tensor, they have intermediate properties between alkali metals and hydrocarbon molecules. We also study the correlation between the bond order which is defined based on the electronic stress tensor, and energy-related quantities. We find that the correlation with the bond dissociation energy is not so strong while one with the force constant is very strong. We interpret these results in terms of the energy density on the "Lagrange surface", which is considered to define the boundary surface of atoms in a molecule in the framework of the electronic stress tensor analysis.