【摘 要】
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Energy-gap modulation of BN nanoribbons (BNNRs) by various edge-modified graphene nanoribbons (GNRs) have been performed using a density functional theory a
【机 构】
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Department of Chemistry of Shantou University, Shantou 515063, Guangdong Province, People's Republi
【出 处】
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第七届国际理论化学、分子模拟和生命科学研讨会暨科学计算和模拟软件发展平台学术交流会
论文部分内容阅读
Energy-gap modulation of BN nanoribbons (BNNRs) by various edge-modified graphene nanoribbons (GNRs) have been performed using a density functional theory at Perdew-Burke-Ernzerhof (PBE) level.Totally,six chemical functional groups,including H,F,OH,SO2,NH2,and NO2 are used for the edge modification.It is shown that zero band gap can be realized in H-GNR-H/BNNR and F-GNR-H/BNNR accumulation systems.In addition,the band gaps and electronic properties are intermediate between those of pure GNR and BNNR can be realized via modification of one edge with hybrid X groups (X= F,OH,SO2,NH2,and NO2) and H atoms.The energy gap of SO2-GNR-OH/ BNNR system is related to the width of BNNR and the direction of SO2-GNR-OH on BNNRs,while for NO2-GNR-OH and NO2-GNR-NH2 systems,they almost have the same electronic properties as GNR,and not sensitive to the width of the BNNRs.The current study hopes to be helpful for the synthesis of nanoelectronic materials experimentally.
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