Structure of a low-lying isomer of BOSi$_2$, as a free-space planar cluster, using the Hartree-Fock method plus second order perturbations

TL;DR

This study uses Hartree-Fock and MP2 methods to predict a stable, planar low-lying isomer of BOSi₂ cluster, with potential implications for understanding B-O defects in silicon.

Contribution

It introduces a computational approach combining Hartree-Fock and MP2 to determine the geometry of BOSi₂ clusters, highlighting stability and possible relevance to silicon defects.

Findings

Identified a stable, planar isomer of BOSi₂.

Predicted equilibrium geometry using HF and MP2 methods.

Suggested relevance to B-O defects in p-type silicon.

Abstract

The Hartree-Fock (HF) method, supplemented by low-order Moller-Plesset (MP2) perturbation theory, has been utilized to predict the nuclear geometry, assuming planarity, of a low-lying isomer of the free space cluster BOSi$_2$. The planar structure found at equilibrium geometry is shown to be stable against small amplitude molecular vibrations. Finally, some brief comments are made on the possible relevance of the above free-space cluster geometry to the known B-O defects which limit the improvement of minority carrier lifetime in a form of p-type silicon.