Tunable electronic structure of monolayer semiconductor g-C2N by adsorbing transition metals: A first-principles study

被引：45

作者：

Zheng, Z. D. ^{[1
]}

Wang, X. C. ^{[1
]}

Mi, W. B. ^{[2
]}

机构：

[1] Tianjin Univ Technol, Sch Elect Informat Engn, Tianjin Key Lab Film Elect & Communicate Devices, Tianjin 300384, Peoples R China

[2] Tianjin Univ, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Fac Sci, Tianjin 300354, Peoples R China

来源：

CARBON | 2016年 / 109卷

关键词：

MAGNETIC-PROPERTIES; ADSORPTION; GRAPHENE; ATOMS;

D O I：

10.1016/j.carbon.2016.08.088

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structure of transition metal (TM) adsorbed two-dimensional g-C2N is investigated by first-principles calculations. Most of TM-adsorbed g-C2N show metallic properties, but Ni and Zn adsorptions show a band gap of 0.6 and 1.6 eV. The maximum spin splitting of TM-adsorbed g-C2N from Sc to Zn is 110, 186, 117, 100, 0, 515, 147, 64, 95 and 0 meV, respectively. The magnetic moments of adsorbed structure from Sc to Co are in the range from 0.15 to 2.11 mu(B), while in Ni, Cu and Zn adsorbed cases no magnetic moments appear. In Fe-adsorbed g-C2N, the adsorption structure at site of Fe-12 generates a 90 meV band gap, where the adsorption sites at C-C and C-N rings are marked as Fe-1 and Fe-2. The maximum spin splitting is 515, 412 and 750 meV as Fe atomic concentration is 5.56%, 11.11% and 16.67%. Our results can bring more significant basis on the design of spintronic and valleytronic devices. (C) 2016 Elsevier Ltd. All rights reserved.

引用

页码：764 / 770

页数：7

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