Two-dimensional C6X (X = P2, N2, NP) with ultra-wide bandgap and high carrier mobility

Author:

Chen XiaoweiORCID,Li Renqun,Lin Jiahe,Lin Qiubao,He Hongsheng

Abstract

Abstract Two-dimensional (2D) materials with ultra-wide bandgap and high carrier mobility are highly promising for electronic applications. We predicted 2D C3P, C3N and C6NP monolayers through density-functional-theory calculations. The phonon spectra and Ab initio molecular dynamics simulation confirm that the three 2D materials exhibit good phase stability. The C3P monolayer shows excellent mechanical flexibility with a critical strain of 27%. The C3P and C6NP monolayers are ultra-wide bandgap semiconductors based on Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) calculation. The C3P monolayer has a direct bandgap of 4.42 eV, and the C6NP and C3N monolayer have indirect bandgaps of 3.94 and 3.35 eV, respectively. The C3P monolayer exhibits a high hole mobility of 9.06 × 104 cm2V−1s−1, and the C3N monolayer shows a high electron mobility of 4.52 × 104 cm2V−1s−1. Hence, the C3P, C3N, and C6NP monolayers are promising materials for various electronic devices.

Funder

Natural Science Foundation of Fujian Province

National Natural Science Foundation of China

Scientific Research Starting Foundation of Jimei University

Publisher

IOP Publishing

Subject

Metals and Alloys,Polymers and Plastics,Surfaces, Coatings and Films,Biomaterials,Electronic, Optical and Magnetic Materials

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