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Uniform B-C-N Ternary Monolayer from Non-Metal Filled g-C3N4 Sheet
Na Zhang,Xiao-jun Wu*
1.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;2.Synergetic Innovation Center of Quantum Information & Quantum Physics, University
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1, 武晓君1,2,3
1.中国科学技术大学中国科学院能量转换材料重点实验室,合肥230026;2.中国科学技术大学量子信息与量子物理协同创新中心,合肥230026;3.中国科学技术大学化学与材料科学学院与合肥微尺度物质科学国家实验室(筹),合肥230026
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: