Pseudo-Hydrogen Passivation_A Novel Way to Calculate Absolute Surface Energy of Zinc Blende (111) Surface

TL;DR

This paper introduces a pseudo-hydrogen passivation method using density functional theory to accurately calculate the absolute surface energies of polar semiconductor surfaces, addressing longstanding challenges.

Contribution

It presents a novel approach combining pseudo molecule and tetrahedral cluster methods for surface energy calculation, improving accuracy and understanding of surface properties.

Findings

Surface energies of Si, GaP, and ZnS (111) surfaces obtained with high self-consistency.

Surface energy determined by the number and energy of dangling bonds.

Method enhances understanding of surface properties and may influence crystal growth strategies.

Abstract

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111) surfaces energies of Si, GaP, and ZnS with high self-consistency. This method quantitatively confirms that surface energy is determined by the number and the energy of dangling bonds of surface atoms. Our findings may greatly enhance the basic understandings of different surfaces and lead to novel strategies in the crystal growth.