关键词: 金刚石/
氮单掺杂及B/N双掺杂/
第一性原理
English Abstract
First-principle studies of the electronic structures and optical properties of diamond crystal co-doped with B and N
Wang Ying,Li Yong,
Li Zong-Bao
1.Key Laboratory of New Material Manufacture and Application of the Department of Education of Guizhou Province, School of Physics and Electronic Engineering, Tongren University, Tongren 554300, China
Fund Project:Project supported by the Key Projet of the Natural Science Foundation of the Education Department of Guizhou Province, China (Grant No. KY[2013]182) and the Natural Science Foundation of the Education Department of Guizhou Province, China (Grant Nos. LH[2015]7232, [2015]7233).Received Date:12 December 2015
Accepted Date:26 January 2016
Published Online:05 April 2016
Abstract:On the basis of our previous experimental results for the diamond synthesized in FeNi-C system by B and N co-doping under high pressure and high temperature conditions, the crystals doped with B or N atom, and co-doped with B and N atom are investigated separately by using the first principle density functional theory based on the stable structure of diamond. The formation energies corresponding to the all doping diamond crystals are studied while the most stable co-doping structures with the lowest energy are obtained. Furthermore, the absorption spectra, the densities of states, and the electronic structures of the doping diamond crystals are discussed. The absorption spectra show obviously the red shift, which is consistent with the experimental result. The electronic results show that the doping of N atom is prior to the doping of B atom while the system co-doped with nearly neighboring B and N atoms creates the most stable structure with the lowest formation energy due to the synergistic effect.
Keywords: diamond/
N doping and B/N co-doping/
first principle calculation
