首页|Optical absorbance and band-gap engineering of two-dimensional locally phase-separated and homogeneous BCN monolayers
Optical absorbance and band-gap engineering of two-dimensional locally phase-separated and homogeneous BCN monolayers
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NSTL
Elsevier
? 2022 Elsevier B.V.As a potential metal-free semiconductor photocatalyst, h-BCN has a tunable band gap between h-BN and graphite. However, the chemical uniformity of the distribution of carbon atoms makes it the focus of the great controversy on whether the h-BCN is phase-separated or homogeneous structure. Herein, we investigated the structure and electronic properties of locally phase-separated and homogeneous BCN using Heyd-Scuseria-Ernzerhof (HSE) hybrid functional method. The valuable features such as, the band structure, density of states, effective mass and optical absorption were computed to explore the role of C concentration and distribution in BCN. The results indicated that the proposed models exhibit tunable band gaps from 4.69 eV to 1.50 eV at gradient C concentration from 8.33% to 58.33%. The suitable band edge potentials, smaller effective mass and more efficient carrier transfer channels make the homogeneous BCN with C concentration of 25.00% to 58.33% particularly suitable for water splitting and CO2 reduction.
NSTL
Elsevier
