Effects of Edge Passivations on the Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-Line Stone-Wales (5-7 Pair) Defects

TL;DR

This study uses first-principles calculations to explore how edge passivation influences the electronic and magnetic properties of zigzag boron-nitride nanoribbons with Stone-Wales line-defects, revealing passivation's role in property tuning.

Contribution

It provides a detailed analysis of how different edge passivations affect the electronic and magnetic behaviors of BNNRs with specific line-defects, highlighting the importance of edge type.

Findings

Passivation significantly alters electronic properties depending on defect type.

Edge passivation effects are prominent mainly in zigzag edges.

Passivation can tune magnetic properties of BNNRs with defects.

Abstract

First-principles spin-polarized calculations have been performed on passivated Boron-Nitride Nanoribbons (BNNRs) with pentagon-heptagon line-defects (PHLDs) (also called as Stone-Wales line-defects). Two kinds of PHLDs, namely, even-line and odd-line PHLDs, have been added either at one edge or at both edges of BNNRs. Single-edge (with all its different possibilities, for example, for a BNNR with 2-line PHLD at single-edge there are 8 possibilities) as well as both-edge passivations have been considered for all the ribbons in this study by passivating each edge atom with hydrogen atom. Density of states (DOS) and projected-DOS (pDOS) analysis have been accomplished to understand the underlying reason for various properties. We find that passivation lead to different effects on the electronic and magnetic properties of a system, and the effects are mainly based on the line-defect introduced and/or on the atoms which are present at the passivated edge. In general, we find that, passivation can play a key role in tuning the properties of a system only when it has a zigzag edge.