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

• Published in: Materials research express Vol. 10; no. 4; pp. 045602 - 45611
• Main Authors: Chen, Xiaowei, Li, Renqun, Lin, Jiahe, Lin, Qiubao, He, Hongsheng
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.04.2023
• Subjects: 2D Materials; Carrier mobility; Electron mobility; Electronic devices; electronic structure; first-principles calculations; Hole mobility; Mathematical analysis; Molecular dynamics; Monolayers; Phase stability; Strain; Two dimensional materials; Wide bandgap semiconductors
• ISSN: 2053-1591
• DOI: 10.1088/2053-1591/acc832

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.