First-principles modeling hydrogenation of bilayered boron nitride
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摘要
We have investigated the structural and electronic characteristics of hydrogenated boron-nitride bilayer(H–BNBN–H) using first-principles calculations. The results show that hydrogenation can significantly reduce the energy gap of the BN–BN into the visible-light region. Interestingly, the electric field induced by the interface dipoles helps to promote the formation of well-separated electron–hole pairs, as demonstrated by the charge distribution of the VBM and CBM.Moreover, the applied bias voltage on the vertical direction of the bilayer could modulate the band gap, resulting in transition from semiconductor to metal. We conclude that H–BNBN–H could improve the solar energy conversion efficiency, which may provide a new way for tuning the electronic devices to meet different environments and demands.
We have investigated the structural and electronic characteristics of hydrogenated boron-nitride bilayer(H–BNBN–H) using first-principles calculations. The results show that hydrogenation can significantly reduce the energy gap of the BN–BN into the visible-light region. Interestingly, the electric field induced by the interface dipoles helps to promote the formation of well-separated electron–hole pairs, as demonstrated by the charge distribution of the VBM and CBM.Moreover, the applied bias voltage on the vertical direction of the bilayer could modulate the band gap, resulting in transition from semiconductor to metal. We conclude that H–BNBN–H could improve the solar energy conversion efficiency, which may provide a new way for tuning the electronic devices to meet different environments and demands.
We have investigated the structural and electronic characteristics of hydrogenated boron-nitride bilayer(H–BNBN–H) using first-principles calculations. The results show that hydrogenation can significantly reduce the energy gap of the BN–BN into the visible-light region. Interestingly, the electric field induced by the interface dipoles helps to promote the formation of well-separated electron–hole pairs, as demonstrated by the charge distribution of the VBM and CBM.Moreover, the applied bias voltage on the vertical direction of the bilayer could modulate the band gap, resulting in transition from semiconductor to metal. We conclude that H–BNBN–H could improve the solar energy conversion efficiency, which may provide a new way for tuning the electronic devices to meet different environments and demands.
引文
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[17]Li X X,Li Z Y and Yang J L 2014 Phys.Rev.Lett.112 018301
[18]Gao N,Li J C and Jiang Q 2014 Phys.Chem.Chem.Phys.16 11673
[19]Perdew J P,Burke K and Ernzerhof M 1996 Phys.Rev.Lett.77 3865
[20]Kresse G and Furthm¨uller J 1996 Phys.Rev.B 54 11169
[21]Bl¨ochl P E 1994 Phys.Rev.B 50 17953
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[23]Monkhorst H J and Pack J D 1976 Phys.Rev.B 12 5188
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[25]Zhong X L,Yap Y K,Pandey R and Karna S P 2011 Phys.Rev.B 83193403
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[27]Henkelman G and J′onsson H 2000 J.Chem.Phys.113 9978
[28]Li X X,Zhao J and Yang J L 2013 Scientific Reports 3 1858
[29]Tang W,Sanville E and Henkelman G 2009 J.Phys.:Condens.Matter.21 084204
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[31]Gajdoˇs M,Hummer K,Kresse G,Furthm¨uller J and Bechstedt F 2006Phys.Rev.B 73 045112
[32]Hybertsen M S and Louie S G 1986 Phys.Rev.B 34 5390
[33]Rohlfing M and Louie S G 1998 Phys.Rev.Lett.81 2312
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[36]Cao T F,Zheng X H,Huang L F,Gong P L and Zeng Z 2014 J.Phys.Chem.C 118 10472