Band gap modulation in γ-graphyne by p-n codoping

¹ Department of Physics and Electronic Information Science, Hengyang Normal University - Hengyang 421008, PRC
² Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Lanzhou University Lanzhou 730000, PRC
³ University Research Facility in Materials Characterization and Device Fabrication, The Hong Kong Polytechnic University - Hong Kong, PRC

Received: 2 March 2016
Accepted: 30 July 2016

Abstract

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