文献类型：期刊文献

英文题名：Tunable electronic structure and magnetic moment in C2N nanoribbons with different edge functionalization atoms

作者：Wang, Yusheng[1,2,3];Song, Nahong[2,3];Jia, Min[1];Yang, Dapeng[1];Panashe, Chikowore[1];Yang, Yuye[4];Wang, Jianjun[5]

第一作者：Wang, Yusheng

通讯作者：Wang, YS[1];Wang, YS[2];Wang, YS[3]

机构：[1]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China;[2]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[3]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China;[4]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[5]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Peoples R China

第一机构：North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China;[2]corresponding author), Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[3]corresponding author), Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China.

年份：2017

卷号：19

期号：23

起止页码：15021-15029

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000403561200016)】；

基金：We thank Prof. Yu Jia for the helpful discussions. The work was support by the NSF of China (Grant No. 11404112) and the key scientific research project of colleges and universities of Henan province (Grant No. 16A140024).

语种：英文

摘要：First principles calculations based on density functional theory were carried out to study the electronic and magnetic properties of C2N nanoribbons (C(2)NNRs). The electronic structure could be modified by different methods using saturated or co-saturated H, O, and F on the edges, which can provide a new pathway at the nanoscale for fabricating 2D spintronic materials. It was found that the pristine armchair C2NNR (A-C2NNR) is a nonmagnetic semiconductor with a direct band gap, while the pristine zigzag C(2)NNRs (Z-C(2)NNRs) can show either magnetic semiconductor with an indirect band gap or magnetic metallic behavior depending on its ribbon widths. A-C(2)NNRs with one type of atom (H, O or F) saturated on the edges are nonmagnetic, while H and O (F and O) co-saturated A-C(2)NNRs show magnetic ground states. H and O (F and O) co-saturated Z-C(2)NNRs share a larger magnetic moment compared to the case with H, O and F saturated on the edges. Furthermore, O-saturated Z-C2NNR is a spin `` gapless'' semiconductor. Additionally, there is no need to spin flip in the process of electronic transition near the Fermi level. Therefore, C(2)NNRs might have potential applications in photoelectronic and spinelectronic devices.