Structure and electronic properties of C2N/graphene predicted by first-principles calculations

	Structure and electronic properties of C2N/graphene predicted by first-principles calculations
	Wang, D. D.; D. X. Han; L. Liu and L. Niu
	2016
发表期刊	Rsc Advances
卷号	6 期号:34
摘要	As the first-principles calculations using the supercell approximation give widely scattered results in a two-dimensional charged system, making the evaluation of defect ionization energy difficult, here an alternative constrained excitation is applied to overcome this problem for defect analysis. As an example in graphene oxide with 50% oxygen coverage (according to the popular epoxy-chain-plus-hydroxyl-chain model), the structures, stabilities, and electronic properties of nitrogen and boron dopants are investigated. Generally, boron prefers to replace carbon in the sp(3) region as an acceptor while nitrogen has a tendency to substitute the sp(2) carbon close to the boundary between the sp(2) region and the sp(3) region as a donor. Their ionization energies are 0.24-0.42 eV for boron and 0.32-0.67 eV for nitrogen. However, a special case of nitrogen doped in the boundary-sp(3) carbon can change to be an acceptor with the assistance of its neighboring (epoxy) oxygen "Lift-off," leading to the shallowest ionization energy of 0.12 eV and the best candidate for p-type conductivity. The present study offers the detailed pictures of boron and nitrogen defects in graphene oxide for the potential n- and p-type conductivity. Published by AIP Publishing.
文章类型	期刊
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/57221
专题	中科院长春光机所知识产出
推荐引用方式 GB/T 7714	Wang, D. D.,D. X. Han,L. Liu and L. Niu. Structure and electronic properties of C2N/graphene predicted by first-principles calculations[J]. Rsc Advances,2016,6(34).
APA	Wang, D. D.,D. X. Han,&L. Liu and L. Niu.(2016).Structure and electronic properties of C2N/graphene predicted by first-principles calculations.Rsc Advances,6(34).
MLA	Wang, D. D.,et al."Structure and electronic properties of C2N/graphene predicted by first-principles calculations".Rsc Advances 6.34(2016).

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