Band gap modulation in {\gamma}-graphyne by p-n codoping

TL;DR

This paper introduces a p-n codoping method using B and N atoms to effectively modulate the band gap of {\

Contribution

It presents a novel p-n codoping model for controlling the band gap in {\

Findings

Band gap size can be increased or decreased through B and N codoping.

Fermi energy levels return near the forbidden zone after codoping.

Band gaps exhibit oscillatory behavior depending on codoping configurations.

Abstract

The modulation of band gap in the two-dimensional carbon materials is of impor- tance for their applications as electronic devices. By first-principles calculations, we propose a model to control the band gap size of {\gamma}-graphyne. The model is named as p-n codoping, i. e., using B and N atoms to codope into {\gamma}-graphyne. After codoping, B atom plays a role of p doping and N atom acts as n doping. The Fermi energy level returns around the forbidden zone and the band gap of {\gamma}-graphyne vary bigger or smaller. Moreover, the gaps exhibit an oscillated behaviour in different codoping configurations. The proposed model serves as new insights for better modulation of the electronic properties of 2D carbon materials.