Ge Liangbing, Liu Huan, Wang Jianling, Huang Haoliang, Cui ZhangZhang, Huang Qiuping, Fu Zhengping, Lu Yalin
CAS Key Laboratory of Materials for Energy Conversion & Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
Hefei National Research Center for Physical Sciences at the Microscale, Hefei, Anhui 230026, P. R. China and Anhui Laboratory of Advanced Photon Science and Technology, Hefei 230026, P. R. China.
Phys Chem Chem Phys. 2021 Jul 7;23(26):14195-14204. doi: 10.1039/d1cp01747k.
The two-dimensional counterpart of diamond, diamane, has attracted increasing interest due to its potentially distinctive properties. In this paper, diamanes anchored with different anion groups have been systematically studied with density functional theory (DFT) for the first time. Among them 12 conformers are confirmed to be stable and present direct semiconductor features with bandgaps ranging from 2.527 eV to 4.153 eV, and the in-plane stiffness is larger than that of graphene. Moreover, the electron carrier mobility of chair2-F is exceptionally high at 16546.713 cm2 V-1 s-1 along the y-direction, which is remarkably larger than that of diamond; and N-, B-doped boat2-H can be doped to have n-, p-type conductivity with a moderate activation energy of 0.34 and 0.37 eV, respectively. This work suggests that functionalized diamanes are promising for electronic devices and engineering materials.
类金刚石（diamane）作为金刚石的二维类似物，因其潜在的独特性质而越来越受到关注。本文首次运用密度泛函理论（DFT）对锚定不同阴离子基团的类金刚石进行了系统研究。其中，12种构象被确认为稳定构象，呈现出直接带隙半导体特性，带隙范围为2.527电子伏特至4.153电子伏特，且面内刚度大于石墨烯。此外，chair2-F沿y方向的电子载流子迁移率极高，达到16546.713平方厘米每伏每秒，显著大于金刚石；N、B掺杂的boat2-H分别可以被掺杂为具有n型和p型导电性，其激活能适中，分别为0.34和0.37电子伏特。这项工作表明，功能化类金刚石在电子器件和工程材料方面具有广阔前景。
