Atomic and electronic structure of nitrogen- and boron-doped phosphorene

TL;DR

This study uses first-principles modeling to explore how nitrogen and boron doping alter the atomic and electronic structures of phosphorene, revealing ordered dopant patterns and their effects on material properties.

Contribution

It provides detailed insights into the atomic arrangements and electronic changes in doped phosphorene, highlighting the formation of specific dopant patterns and their impact on conductivity and chemical activity.

Findings

Nitrogen doping forms -N-P-P-P-N- lines and increases band gap.

Boron doping creates -B-B- pairs, transforming phosphorene into a semimetal.

Co-doping leads to -B-N- pairs and BN lines, affecting electronic structure.

Abstract

First principle modeling of nitrogen- and boron-doped phosphorene demonstrates the tendency toward formation of highly ordered structures. Nitrogen doping leads to the formation of -N-P-P-P-N- lines. Further transformation to -P-N-P-N- lines across the chains of phosphorene occurs with increasing band gap and increasing nitrogen concentration, which coincides with the decreasing chemical activity of N-doped phosphorene. In contrast to the case of nitrogen, boron atoms prefer to form -B-B- pairs with the further formation of -P-P-B-B-P-P- patterns along the phosphorene chains. The low concentration of boron dopants converts the phosphorene from a semiconductor into a semimetal with the simultaneous enhancement of its chemical activity. Co-doping of phosphorene by both boron and nitrogen starts from the formation of -B-N- pairs, which provide flat bands and the further transformation of these pairs to hexagonal BN lines and ribbons across the phosphorene chains.