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Uniform B-C-N Ternary Monolayer from Non-Metal Filled g-C3N4 Sheet
Na Zhang,Xiao-jun Wu*
Author NameAffiliationE-mail
Na Zhang CAS Key Laboratory of Materials for Energy Conversion and Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China  
Xiao-jun Wu* CAS Key Laboratory of Materials for Energy Conversion and Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, ChinaSynergetic Innovation Center of Quantum Information & Quantum Physics, University xjwu@ustc.edu.cn 
Abstract:
By using first principles calculations, four two-dimensional B-C-N ternary sheets with or-dered and uniform element distribution are predicted based on the C, B, or N filled g-C3N4 sheet. These B-C-N ternary sheets are metallic except for B4-C3N4 monolayer, which is a semiconductor with an energy band gap of 1.18 eV. In particular, the B3C-C3N4 is a ferro-magnetic metal with a net magnetic moment of 0.57 μB/cell, which can be used to develop metal-free spintronic device. The calculated formation energy indicates these B-C-N ternary sheets are highly thermal stable. It presents a new route to obtain uniform B-C-N ternary sheet for electronic and spintronic applications.
Key words:  Density functional theory, B-C-N ternary monolayer, g-C3N4
FundProject:
基于非金属掺杂g-C3N4的均匀B-C-N三相单层
张娜,武晓君
摘要:
基于第一性原理方法计算,通过在g-C3N4中掺杂C、B和N原子, 预测了四种元素均匀分布的B-C-N三元单层材料. 除了B4-C3N4单层材料是一个具有1.18 eV带隙的半导体, 其余三种C-B-N三元单层材料都是金属材料.其中,B3C-C3N4是铁磁金属,其净磁矩为0.57 μB/原胞,可用于构建自旋电子器件材料.计算的形成能显
关键词:  密度泛函理论,B-C-N三元单层,g-C3N4
DOI:10.1063/1674-0068/27/04/394-398
分类号: