A theoretical study of blue phosphorene nanoribbons based on first-principles calculations

TL;DR

This study uses first-principles calculations to analyze how the band gaps of blue phosphorene nanoribbons depend on their width, revealing quantum confinement effects that can be used to tune their electronic properties.

Contribution

It provides a detailed quantum confinement analysis of blue phosphorene nanoribbons, introducing a method to tune their energy gaps based on width-dependent calculations.

Findings

Both armchair and zigzag BPNRs are indirect semiconductors.

Energy gaps increase to about 1 eV as width decreases to 10 Å.

Quantum confinement is stronger in armchair nanoribbons.

Abstract

Based on first-principles calculations, we present a quantum confinement mechanism for the band gaps of blue phosphorene nanoribbons (BPNRs) as a function of their widths. The BPNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen saturation. Both the two types of nanoribbons are shown to be indirect semiconductors. An enhanced energy gap of around 1 eV can be realized when the width decreases to about 10 ang. The underlying physics is ascribed to the quantum confinement. More importantly, the quantum confinement parameters are obtained by fitting the calculated gaps with respect to their widths. The results show that the quantum confinement in armchair nanoribbons is stronger than that in zigzag ones. This study provides an efficient approach to tune the energy gap in BPNRs.