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B5N3 and B7N5 Monolayers with High Carrier Mobility and Excellent Optical Performance.
Qi, Jingcheng; Wang, Shiyao; Wang, Junjie; Umezawa, Naoto; Blatov, Vladislav A; Hosono, Hideo.
Afiliación
  • Qi J; State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China.
  • Wang S; State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China.
  • Wang J; State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China.
  • Umezawa N; Data & Information Technology Center, Samsung Electronics, 1, Samsungjeonja-ro, Hwaseong-si, Gyeonggi-do 18448, South Korea.
  • Blatov VA; State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China.
  • Hosono H; Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Molodogvardeyskaya St. 244, Samara 443100, Russia.
J Phys Chem Lett ; 12(20): 4823-4832, 2021 May 27.
Article en En | MEDLINE | ID: mdl-33999633
An ab initio evolutionary search algorithm was combined with density functional theory (DFT) calculations to predict a series of 2-D BxNy (1 < x/y ≤ 2). Particularly, B5N3 and B7N5 monolayers have sufficiently low formation enthalpy and excellent dynamic stability that make them promising for synthesis in experiments. Electronic structure calculations reveal that B5N3 and B7N5 monolayers possess an indirect band gap of 1.99 eV and a direct band gap of 2.40 eV, respectively. The calculated absorption coefficients for B5N3 and B7N5 monolayers are significantly improved in the low end of the visible region compared with that of 2-D h-BN. Moreover, our calculations reveal that both B5N3 and B7N5 monolayers have high electron carrier mobilities. The narrow band gaps, high carrier mobilities, strong near-ultraviolet absorption, and high synthesis possibility of B5N3 and B7N5 monolayers render them promising new materials for application in novel electronics and environmentally benign solar energy conversion.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2021 Tipo del documento: Article Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Phys Chem Lett Año: 2021 Tipo del documento: Article Pais de publicación: Estados Unidos