Er掺杂金刚石缺陷的第一性原理研究

人工晶体学报 ›› 2021, Vol. 50 ›› Issue (6): 1023-1028.

Er掺杂金刚石缺陷的第一性原理研究

谭心, 张博晨, 任元, 陈成斌, 刘岳飞

内蒙古科技大学机械工程学院,包头 014010

收稿日期:2021-03-08 出版日期:2021-06-15 发布日期:2021-07-08
作者简介:谭心(1972—),女,内蒙古自治区人,教授。E-mail:heart_tan@126.com
基金资助:
国家自然科学基金(61765012);内蒙古自然科学基金(2019MS05008);国家重点研发计划(2017YFF0207200, 2017YFF0207203);内蒙古自治区科技创新指导项目(2017CXYD-2,KCBJ2018031)

First-Principle Study of Er-Doped Diamond Defects

TAN Xin, ZHANG Bochen, REN Yuan, CHEN Chengbin, LIU Yuefei

School of Mechanical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China

Received:2021-03-08 Online:2021-06-15 Published:2021-07-08

摘要/Abstract

摘要： 本文以第一性原理计算为基础,研究了Er掺杂后金刚石的电子结构、能级跃迁及N、B原子共掺杂对金刚石Er相关缺陷的影响。首先对Er掺杂后金刚石的形成能与结合能进行计算,结果表明掺杂后的稳定结构为Er原子周围存在1个空位的结构,稳定价态为+3价。然后预测零点跃迁能(ZPL)是0.807 eV,对应激发的光子波长为1 536.289 nm。最后对N、B原子共掺杂计算,结果表明N、B原子的掺入可以使形成能降低,增加结构稳定性。Er掺杂金刚石使其在近红外光谱发光,为Er金刚石色心的应用提供了理论依据。

关键词: Er掺杂, 金刚石缺陷, 第一性原理, 电子结构, 能级跃迁, 形成能

Abstract: In this paper, the electronic structure, energy transition, and the effect of co-doping of N and B atoms on Er-doped diamond defects were investigated based on first-principles calculations. First, the defect formation energy and binding energy calculations are performed for Er-doped diamond. The results show that the stable structure of diamond ErV defects is a structure with one vacancy around the Er atom, and the stable valence of +3 valence. The electronic structure of the diamond defect is calculated using this stable structure, and its energy band and energy level structures are obtained. A zero-phonon line (ZPL) of 0.807 eV and emission wavelength of 1 536.289 nm are predicted for the ErV defect. Finally, the calculation of the co-doping of N and B atoms shows that the doping of N and B atoms can reduce the formation energy and increase the structural stability. Er doped diamond makes it emit light in the near infrared spectrum, which provides a theoretical basis for the application of Er diamond color center.

Key words: Er doping, diamond defect, first-principle, electronic structure, energy level transition, formation energy

中图分类号:

谭心, 张博晨, 任元, 陈成斌, 刘岳飞. Er掺杂金刚石缺陷的第一性原理研究[J]. 人工晶体学报, 2021, 50(6): 1023-1028.

TAN Xin, ZHANG Bochen, REN Yuan, CHEN Chengbin, LIU Yuefei. First-Principle Study of Er-Doped Diamond Defects[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(6): 1023-1028.

参考文献

[1] WOLFER M, OBLOH H, WILLIAMS O A, et al.Doping of single crystalline diamond with nickel[J].Physica Status Solidi (a), 2010, 207(9):2054-2057.
[2] JELEZKO F, WRACHTRUP J.Single defect centres in diamond:a review[J].Physica Status Solidi (a), 2006, 203(13):3207-3225.
[3] AWSCHALOM D D, EPSTEIN R, HANSON R.The diamond age diamond age of spintronics[J].Scientific American, 2007, 297(4):84-91.
[4] PRAWER S, GREENTREE A D.Applied physics:diamond for quantum computing[J].Science, 2008, 320(5883):1601-1602.
[5] AHARONOVICH I, ZHOU C Y, STACEY A, et al.Enhanced single-photon emission in the near infrared from a diamond color center[J].Physical Review B, 2009, 79(23):235316.
[6] LIU R, TIAN R Y, ZHAO Y J.Structural stability of Cr-related defect complex in diamond for single photon sources:a first-principles study[J].Journal of Applied Physics, 2013, 113(10):103516.
[7] TAN X, CHEN L H, LIU X J, et al.First-principles studies of Ti-related defects in diamond[J].Physica Status Solidi (b), 2020, 257(1):1900292.
[8] TAN X, LIU T B, LIU X J, et al.Structural stability of Pr-related defects in diamond and electronic structure single photon source:a first-principles study[J].AIP Advances, 2018, 8(10):105202.
[9] JELEZKO F, GAEBEL T, POPA I, et al.Observation of coherent oscillation of a single nuclear spin and realization of a two-qubit conditional quantum gate[J].Physical Review Letters, 2004, 93(13):130501.
[10] MAGYAR A, HU W H, SHANLEY T, et al.Synthesis of luminescent europium defects in diamond[J].Nature Communications, 2014, 5:3523.
[11] CAJZL J, NEKVINDOVÁ P, MACKOVÁ A, et al.Erbium ion implantation into diamond-measurement and modelling of the crystal structure[J].Physical Chemistry Chemical Physics, 2017, 19(8):6233-6245.
[12] PERDEW, BURKE, ERNZERHOF.Generalized gradient approximation made simple[J].Physical Review Letters, 1996, 77(18):3865-3868.
[13] LIECHTENSTEIN A I, ANISIMOV V I, ZAANEN J.Density-functional theory and strong interactions:orbital ordering in Mott-Hubbard insulators[J].Physical Review B, 1995, 52(8):r5467.
[14] HEYD J, SCUSERIA G E.Efficient hybrid density functional calculations in solids:assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional[J].The Journal of Chemical Physics, 2004, 121(3):1187-1192.
[15] CAO Y T, LING L X, LIN H, et al.DFT study on CO oxidative coupling to DMO over Pd₄/TiO₂ and Pd₄/TiO₂-Ov:a role of oxygen vacancy on support[J].Computational Materials Science, 2019, 159:1-11.
[16] VAN DE WALLE C G, NEUGEBAUER J.First-principles calculations for defects and impurities:applications to III-nitrides[J].Journal of Applied Physics, 2004, 95(8):3851-3879.
[17] 肖文君,刘天运,刘雪飞,等.二维h-BN材料p型可掺杂性研究[J].功能材料,2020,51(10):10161-10167.
XIAO W J, LIU T Y, LIU X F, et al.Study on p-typedopability of two-dimensional h-BN materials[J].Journal of Functional Materials, 2020, 51(10):10161-10167(in Chinese).
[18] KUNISAKI A, MURUGANATHAN M, MIZUTA H, et al.First-principles calculation of a negatively charged boron-vacancy center in diamond[J].Japanese Journal of Applied Physics, 2017, 56(4S):04CK02.
[19] 宫长伟,何新泽,陈峰华,等.Cu-I掺杂锐钛矿相TiO₂的第一性原理研究[J].人工晶体学报,2020,49(3):505-510.
GONG C W, HE X Z, CHEN F H, et al.First-principles study on Cu-I doped anatase phase TiO₂[J].Journal of Synthetic Crystals, 2020, 49(3):505-510(in Chinese).
[20] KOMSA H P, RANTALA T, PASQUARELLO A.Comparison between various finite-size supercell correction schemes for charged defect calculations[J].Physica B:Condensed Matter, 2012, 407(15):3063-3067.
[21] AHARONOVICH I, ZHOU C Y, STACEY A, et al.Formation of color centers in nanodiamonds by plasma assisted diffusion of impurities from the growth substrate[J].Applied Physics Letters, 2008, 93(24):243112.