| 基于非金属掺杂g-C3N4的均匀B-C-N三相单层 |
| |
| 引用本文： | 张娜,;武晓群.基于非金属掺杂g-C3N4的均匀B-C-N三相单层[J].化学物理学报(中文版),2014(4):394-398. |
| |
| 作者姓名： | 张娜 ;武晓群 |
| |
| 作者单位： | [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 |
| |
| 基金项目： | V. ACKNOWLEDGMENTS This work was supported by the National Key Basic Research Program （No.2012CB922001 and No.2011CB921404）, the National Natural Science Foundation of China （No.21121003 and No.51172223）, the Strategic Priority Research Program of CAS （No.XDB01020300）, One Hundred Talent Program of CAS, the National Young Top Talent Program of Organization Department of China, the Fundamental Research Funds for the Central Universities （No.WK2060140014 and No.WK2060190025）, and USTCSCC, SCCAS, Tianjin, and Shanghai Supercomputer Centers. |
| |
| 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1.18eV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是铁磁金金属，其净磁矩为0.57μB/原胞，可用于构建自旋电子器件材料，计算的形成能显示B-C-N三元体系具有较高的热稳定性。
|
| 关 键 词： | 密度泛函理论 B-C-N三元单层 g-C3N4 |
Uniform B-C-N Ternary Monolayer from Non-Metal Filled g-C3N4 Sheet |
| |
| Institution: | Na Zhanga, Xiao-jun Wua(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 of Science and Technology of China, Hefei 230026, China 3. School of Chemistry and Materials Science and Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China) |
| |
| Abstract: | By using first principles calculations, four two-dimensional B-C-N ternary sheets with ordered 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 BnC-C3N4 is a ferromagnetic 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. |
| |
| Keywords: | Density functional theory B-C-N ternary monolayer g-C3N4 |
| 本文献已被 维普 等数据库收录！ |
|
