硼氮掺杂C64-石墨炔材料几何及电子结构第一性原理

doi:10.12066/j.issn.1007-2861.2091

Abstract

Abstract:

By using the first-principles calculations based on density functional theory, the nitrogen and boron substitutions of a novel monolayer planar structure named C₆₄-graphyne are studied. By substituting one nitrogen atom for a carbon atom in the hexatomic ring or tetratomic ring, two planar structures are obtained, which are named B_4ringC-C₆₄and B_6ringC-C₆₄with the lattice parameter of 9.378×10^-10 m and 9.383×10^-10 m, respectively. Further investigation shows that a new structure named (BN)_chain-C₆₄ can be obtained by alternating substitution of boron and nitrogen atoms for carbon atoms in tetratomic ring and carbon chain. The doping with single boron atom induces the metal properties of two monolayer structures. The alternating substitution of boron and nitrogen atoms makes it act as semiconductor with band gap of 2.56 eV.

Key words: the first-principle calculations, substitution and doping, electronic structure

CLC Number:

O469

LI Hui, XIN Zihua. Structural and electronic properties of nitrogen and boron substitutions of C$_{64}$-graphyne: the first-principle calculations[J]. Journal of Shanghai University（Natural Science Edition）, 2020, 26(5): 816-823.

Figures/Tables 8

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References 22

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Structural and electronic properties of nitrogen and boron substitutions of C$_{64}$-graphyne: the first-principle calculations

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