Chem. J. Chinese Universities ›› 2021, Vol. 42 ›› Issue (7): 2178.doi: 10.7503/cjcu20210135
• Article • Previous Articles Next Articles
HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong()
Received:
2021-03-01
Online:
2021-07-10
Published:
2021-05-20
Contact:
YANG Jinlong
E-mail:jlyang@ustc.edu.cn
Supported by:
CLC Number:
TrendMD:
HU Wei, LIU Xiaofeng, LI Zhenyu, YANG Jinlong. Surface and Size Effects of Nitrogen-vacancy Centers in Diamond Nanowires[J]. Chem. J. Chinese Universities, 2021, 42(7): 2178.
Fig.1 Top and side views of atomic structures of clean C3_3_C(A), hydrogenated C3_3_H(B), fluorinated C3_3_F cylindrical DNs(C), and the corresponding electronic band structures(D―F)The white, blue and gray balls denote hydrogen, fluorine and carbon atoms, respectively. The Fermi level is denoted by green dotted lines. The red solid line represents the repeating unitcell of the nanowire along the z direction.
Fig.2 Total density of states(DOS)(A—F) and spin?density isosurfaces(A′—F′) for NV centers doped in DNs with three different surface modifications(A) NV0 in C3_3_C; (B) NV0 in C3_3_H; (C) NV0 in C3_3_F; (D) NV- in C3_3_C; (E) NV- in C3_3_H; (F) NV- in C3_3_F. The red and blue color lines(or isosurfaces) represent spin-up and spin-down states, respectively. The white, blue and gray balls denote hydrogen, fluorine and carbon atoms, respectively. The Fermi level is set to zero and denoted by green dotted lines.
Fig.3 Total density of states(DOS) for NV centers doped hydrogenated and fluorinated DNs with different diameters(A) NV0 in C4_3_H; (B) NV0 in C4_5_H; (C) NV0 in C6_5_H; (D) NV0 in C4_3_F; (E) NV0 in C4_5_F; (F) NV0 in C6_5_F; (G) NV- in C4_3_H; (H) NV- in C4_5_H; (I) NV- in C6_5_H; (J) NV- in C4_3_F; (K) NV- in C4_5_F; (L) NV- in C6_5_F. The red and blue color lines represent spin-up and spin-down states, respectively. The Fermi level is set to zero and denoted by green dotted lines.
Fig.4 Formation energy(Eform) of two NV centers(NV0 and NV-) doped in hydrogenated(H) and fluorinated (F) DNs(A), and [NV-]/[NV0] ratio in fluorinated(B) and hydrogenated DNs(C) as a function of temperatureFor NV centers doped in bulk diamond, Eform(NV0)=7.58 eV and Eform(NV-)=5.86 eV.
1 | Barry J. F., Schloss J. M., Bauch E., Turner M. J., Hart C. A., Pham L. M., Walsworth R. L., Rev. Mod. Phys., 2020, 92, 015004 |
2 | Doherty M. W., Manson N. B., Delaney P., Jelezko F., Wrachtrup J., Hollenberg L. C., Phys. Rep., 2013, 528, 1—45 |
3 | Schirhagl R., Chang K., Loretz M., Degen C. L., Annu. Rev. Phys. Chem., 2014, 65, 83—105 |
4 | Lu H. C., Lo J. I., Peng Y. C., Chou S. L., Cheng B. M., and Chang H. C., ACS Appl. Mater. Interfaces, 2019, 12, 3847—3853 |
5 | Hopper D. A., Shulevitz H. J., Bassett L. C., Micromachines, 2018, 9, 1—30 |
6 | Wu Y., Jelezko F., Plenio M. B., Weil T., Angew. Chem. Int. Ed., 2016, 55, 6586—6598 |
7 | Kuwahata A., Kitaizumi T., Saichi K., Sato T., Igarashi R., Ohshima T., Masuyama Y., Iwasaki T., Hatano M., Jelezko F., Kusakabe M., Yatsui T., Sekino M., Sci. Rep., 2020, 10, 1—9 |
8 | Chen H., Bhave S., Fuchs G., Phys. Rev. Appl., 2020, 13, 054068 |
9 | Rodiek B., Lopez M., Hofer H., Porrovecchio G., Smid M, Chu X. L., Gotzinger S., Sandoghdar V., Lindner S., Becher C., Kuck S., Optica, 2017, 4, 71—76 |
10 | Kennedy T., Charnock F., Colton J., Butler J., Linares R., Doering P., Phys. Status Solidi B, 2002, 233, 416—426 |
11 | Childress L., Dutt M. V. G., Taylor J. M., Zibrov A. S., Jelezko F., Wrachtrup J., Hemmer P. R., Lukin M. D., Science, 2006, 314, 281—285 |
12 | Dutt M. V. G., Childress L., Jiang L., Togan E., Maze J., Jelezko F., Zibrov A. S., Hemmer P. R., Lukin M. D., Science, 2007, 316, 1312—1316 |
13 | Maze J. R., Stanwix P. L., Hodges J. S., Hong S., Taylor J. M., Capallero P., Jiang L., Dutt M. V. G., Dogan E., Zibrov A. S., Yacobi A., Walsworth R. L., Lukin M. D., Nature, 2008, 455, 644—647 |
14 | Balasubramanian G., Chan I. Y., Kolesov R., Al⁃Hmoud M., Tisler J., Shin C., Kim C., Wojcik A., Hemmer P. R., Krueger A., Hanke T., Leitenstorfer A., Bratschitsch R., Jelezko F., Wrachtrup J., Nature, 2008, 455, 648—651 |
15 | Bayat K., Sun W. K. C., Gilpin W., Baroughi M. F., Loncar M., CLEO: Applications and Technology, 2014, 1—2 |
16 | Childress L., Taylor J. M., Sørensen A. S., Lukin M. D., Phys. Rev. A, 2005, 72, 052330 |
17 | Nizovtsev A., Kilin S., Jelezko F., Gaebal T., Popa I., Gruber A., Wrachtrup J., Opt. Spectrosc., 2005, 99, 233—244 |
18 | Goss J. P., Jones R., Breuer S. J., Briddon P. R., Öberg S., Phys. Rev. Lett., 1996, 77, 3041 |
19 | Hossain F. M., Doherty M. W., Wilson H. F., Hollenberg L. C. L., Phys. Rev. Lett., 2008, 101, 226403 |
20 | Gali A., Janzén E., Déak P., Kresse G., Kaxiras E., Phys. Rev. Lett., 2009, 103, 186404 |
21 | Doherty M., Dolde F., Fedder H., Jelezko F., Wrachtrup J., Manson N., Hollenberg L., Phys. Rev. B, 2012, 85, 205203 |
22 | Manson N. B., Harrison J. P., Diamond Relat. Mater., 2005, 14, 1705—1710 |
23 | Solà⁃Garcia M., Meuret S., Coenen T., and Polman A., ACS Photonics, 2019, 7, 232—240 |
24 | Tisler J. , Balasubramanian G., Naydenov B., Kolesov R., Grotz B., Reuter R., Boudou J. P., Curmi P. A., Sennour M., Thorel A., Borsch M., Aulenbacher K., Erdmann R., Hemmer P. R., Jelezko F., Wrachtrup J., ACS Nano, 2009, 3, 1959—1965 |
25 | Santori C., Barclay P. E., Fu K. M. C., Beausoleil R. G., Phys. Rev. B, 2009, 79, 125313 |
26 | Rondin L., Dantelle G., Slablab A., Grosshans F., Treussart F., Bergonzo P., Perruchas S., Gacoin T., Chaigneau M., Chang H. C., Jacques V., Roch J. F., Phys. Rev. B, 2010, 82, 115449 |
27 | Bradac C., Gaebel T., Naidoo N., Rabeau J. R, Barnard A. S., Nano Lett., 2009, 9, 3555—3564 |
28 | Fu K. M. C., Santori C., Barclay P. E., Beausoleil R. G., Appl. Phys. Lett.,2010, 96, 121907 |
29 | Hauf M., Grotz B., Naydenov B., Dankerl M., Pezzagna S., Meijer J., Jelezko F., Wrachtrup J., Stutzmann M., Reinhard F., Garrido J. A., Phys. Rev. B,2011, 83, 081304 |
30 | Petráková V., Nesládek M., Taylor A., Fendrych F., Cígler P., Ledvina M., Vacík J., Štursa J., Kučka J., Phys. Status Solidi A, 2011, 208, 2051—2056 |
31 | Petráková V., Taylor A., Kratochvílová I., Fendrych F., Vacík J., Kučka J., Štursa J., Cígler P., Ledvina M., Fišerová A., Kneppo P., Nesládek M., Adv. Funct. Mater., 2011, 22, 812—818 |
32 | Plakhotnik T., Aman H., Diam. Relat. Mater., 2018, 82, 87—95 |
33 | Hu W., Li Z. Y., Yang J., Hou J. G., J. Chem. Phys., 2013, 138, 034702 |
34 | Hu W., Li Z. Y., Yang, J., Comput. Theoret. Chem.,2013, 1021, 49—53 |
35 | Yu Y., Wu L., Zhi J., Angew. Chem. Int. Ed.,2014, 53, 14326—14351 |
36 | Shenderova O., Brenner D., Ruoff R. S., Nano Lett.,2003, 3, 805—809 |
37 | Barnard A. S., Russo S. P., Snook I. K., Nano Lett., 2003, 3, 1323—1328 |
38 | Barnard A. S., Russo S. P., Snook I. K., Phys. Rev. B, 2003, 68, 235407 |
39 | Barnard A. S., Rev. Adv. Mater. Sci.,2004, 6, 94—119 |
40 | Yonezu Y., Wakui K., Furusawa K., Takeoka M., Semba K., Aoki T., Sci. Rep., 2017, 7, 1—9 |
41 | Babinec T. M., Hausmann B. J., Khan M., Zhang Y., Maze J. R., Hemmer P. R., Loňcar M., Nature Nanotech., 2010, 5, 195—199 |
42 | Hausmann B. J., Khan M., Zhang Y., Babinec T. M., Martinick K., McCutcheon M., Hemmer P. R., Loňcar M., Diam. Relat. Mater., 2010, 19, 621—629 |
43 | Huck A., Kumar S., Shakoor A., Andersen U. L., Phys. Rev. Lett., 2011, 106, 096801 |
44 | Ordejón P., Artacho E., Soler J. M., Phys. Rev. B, 1996, 53, R10441 |
45 | Perdew J. P., Zunger A., Phys. Rev. B, 1981, 23, 5048 |
46 | Gali A., Fyta M., Kaxiras A., Phys. Rev. B, 2008, 77, 155206 |
47 | Gali A., Phys. Rev. B, 2009, 79, 235210 |
48 | Gali A., Simon T., Lowther J. E., N. J. Phys., 2011, 13, 025016 |
49 | Perdew J. P., Burke K., Ernzerhof M., Phys. Rev. Lett.,1996, 77, 3865 |
50 | Junquera J,, Paz Ó., Sánchez⁃Portal D., Artacho E., Phys. Rev. B, 2001, 64, 235111 |
51 | Press W. H., Flannery B. P., Teukolsky S. A., Vetterling W. T., New Numerical Recipes, Cambridge University Press, New York, 1986 |
52 | Van de Walle C. G., Neugebauer J., J. App. Phys., 2004, 95, 3851—3879 |
53 | Castleton C. W. M., Höglund A., Mirbt S., Phys. Rev. B, 2006, 73, 035215 |
54 | Weber J. R., Koehl W. F., Varley J. B., Janotti A., Buckley B. B., van de Walle C. G., Awschalom D. D., Proc. Natl. Acad. Sci. USA, 2010, 107, 8513—8518 |
55 | Benecha E. M., Lombardi E. B., Phys. Rev. B, 2011, 84, 235201 |
56 | Makov G., Payne M., Phys. Rev. B, 1995, 51, 4014 |
57 | Bader R., Atoms in Molecules, A Quantum Theory, Oxford University Press, Oxford, 1990, 22 |
58 | Sque S. J., Jones R., Briddon P. R., Phys. Rev. B, 2006, 73, 085313 |
59 | Cui J. B., Ristein J., Ley L., Phys. Rev. Lett., 1998, 81, 429 |
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