A B-C-N hybrid porous sheet: an efficient metal-free visible-light absorption material

被引:12
作者
Lu, Ruifeng [1 ,2 ]
Li, Feng [1 ]
Salafranca, Juan [3 ,4 ]
Kan, Erjun [1 ,2 ]
Xiao, Chuanyun [1 ,2 ]
Deng, Kaiming [1 ,2 ]
机构
[1] Nanjing Univ Sci & Technol, Dept Appl Phys, Nanjing 210094, Jiangsu, Peoples R China
[2] Nanjing Univ Sci & Technol, Key Lab Soft Chem & Funct Mat, Minist Educ, Nanjing 210094, Jiangsu, Peoples R China
[3] Univ Complutense Madrid, Dept Fis Aplicada 3, E-28040 Madrid, Spain
[4] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA
关键词
GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; HYDROGEN STORAGE; GRAPHENE; CARBON; BORON; PHOTOCATALYST; SURFACES; SOLIDS; LAYER;
D O I
10.1039/c3cp54879a
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The polyphenylene network, known as porous graphene, is one of the most important and widely studied two-dimensional materials. As a potential candidate for photocatalysis and photovoltaic energy generation, its application has been limited by the low photocatalytic activity in the visible-light region. State-of-the-art hybrid density functional theory investigations are presented to show that an analogous B-C-N porous sheet outperforms the pristine polyphenylene network with significantly enhanced visible-light absorption. Compared with porous graphene, the calculated energy gap of the B-C-N hybrid crystal shrinks to 2.7 eV and the optical absorption peak remarkably shifts to the visible light region. The redox potentials of water splitting are well positioned in the middle of the band gap. Hybridizations among B_p, N_p and C_p orbitals are responsible for these findings. Valence and conduction band calculations indicate that the electrons and holes can be effectively separated, reducing charge recombination and improving the photoconversion efficiency. Moreover, the band gap and optical properties of the B-C-N hybrid porous sheet can be further finely engineered by external strain.
引用
收藏
页码:4299 / 4304
页数:6
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