Please wait a minute...
Chin. Phys. B, 2022, Vol. 31(12): 123102    DOI: 10.1088/1674-1056/ac8cde
Special Issue: SPECIAL TOPIC — The third carbon: Carbyne with one-dimensional sp-carbon
SPECIAL TOPIC—The third carbon: Carbyne with one-dimensional sp-carbon Prev   Next  

Nitrogen-tailored quasiparticle energy gaps of polyynes

Kan Zhang(张侃)1, Jiling Li(李继玲)1, Peitao Liu(刘培涛)2, Guowei Yang(杨国伟)1, and Lei Shi(石磊)1,†
1 State Key Laboratory of Optoelectronic Materials and Technologies, Nanotechnology Research Center, Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Materials Science and Engineering, Sun Yat-sen University, Guangzhou 510275, China;
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
Abstract  Polyyne, an sp1-hybridized linear allotrope of carbon, has a tunable quasiparticle energy gap, which depends on the terminated chemical ending groups as well as the chain length. Previously, nitrogen doping was utilized to tailor the properties of different kinds of allotrope of carbon. However, how the nitrogen doping tailors the properties of the polyyne remains unexplored. Here, we applied the GW method to study the quasiparticle energy gaps of the N-doped polyynes with different lengths. When a C atom is substituted by an N atom in a polyyne, the quasiparticle energy gap varies with the substituted position in the polyyne. The modification is particularly pronounced when the second-nearest-neighboring carbon atom of a hydrogen atom is substituted. In addition, the nitrogen doping makes the Fermi level closer to the lowest unoccupied molecular orbital, resulting in an n-type semiconductor. Our results suggest another route to tailor the electronic properties of polyyne in addition to the length of polyyne and the terminated chemical ending groups.
Keywords:  polyyne      nitrogen-doping      quasiparticle energy gap      GW calculations  
Received:  23 May 2022      Revised:  11 July 2022      Accepted manuscript online:  26 August 2022
PACS:  31.15.E-  
  31.90.+s (Other topics in the theory of the electronic structure of atoms and molecules)  
Fund: We thank Dr. Zhuhua Zhang for helpful discussion. Project supported by Guangdong Basic and Applied Basic Research Foundation (Grant No. 2019A1515011227), the National Natural Science Foundation of China (Grant No. 51902353), the Fundamental Research Funds for the Central Universities, Sun Yat-sen University (Grant No. 22lgqb03), and the Fund from the State Key Laboratory of Optoelectronic Materials and Technologies (Grant No. OEMT-2022-ZRC-01).
Corresponding Authors:  Lei Shi     E-mail:

Cite this article: 

Kan Zhang(张侃), Jiling Li(李继玲), Peitao Liu(刘培涛), Guowei Yang(杨国伟), and Lei Shi(石磊) Nitrogen-tailored quasiparticle energy gaps of polyynes 2022 Chin. Phys. B 31 123102

[1] Eastmond R, Johnson T R and Walton D R M 1972 Tetrahcdron 28 4601
[2] Chang W, Liu F, Liu Y, Zhu T, Fang L, Li Q and Zhao X 2021 Carbon 183 571
[3] Chalifoux W A, McDonald R, Ferguson M J and Tykwinski R R 2009 Angew. Chem. Int. Ed. 48 7915
[4] Lucotti A, Tommasini M, Fazzi D, Del Zoppo M, Chalifoux W A, Ferguson M J, Zerbi G and Tykwinski R R 2009 J. Am. Chem. Soc. 131 4239
[5] Lucotti A, Tommasini M, Chalifoux W A, Fazzi D, Zerbi G and Tykwinski R R 2012 J. Raman Spectrosc. 43 95
[6] Cataldo F, Ravagnan L, Cinquanta E, Castelli I E, Manini N, Onida G and Milani P 2010 J. Phys. Chem. B 114 14834
[7] Cinquanta E, Ravagnan L, Castelli I E, Cataldo F, Manini N, Onida G and Milani P 2011 J. Chem. Phys. 135 194501
[8] Ballmann S, Hieringer W, Secker D, Zheng Q, Gladysz J A, Görling A and Weber H B 2010 ChemPhysChem 11 2256
[9] Buntov E A, Zatsepin A F, Guseva M B and Ponosov Y S 2017 Carbon 117 271
[10] Heimann R B, Evsyukov S E and Kavan L 1999 Carbyne and Carbynoid Structures (Dordrecht: Kluwer Academic Publicshers) p. 159
[11] Heimann R B, Kleiman J and Salansky N M 1983 Nature 306 164
[12] Yuan Q and Ding F 2014 Nanoscale 6 12727
[13] Babaev V, Guseva M and Khvostov V, Novikov N and Flood P 2005 Polyynes - Synthesis, Properties, Applications (Boca Raton) p. 219
[14] Casari C S, Tommasini M, Tykwinski R R and Milani A 2016 Nanoscale 8 4414
[15] Peierls R 1955 Quantum Theory of Solids (London) p. 108
[16] Ayala P, Arenal R, Rümmeli M, Rubio A and Pichler T 2010 Carbon 48 575
[17] Jang J W, Lee C E, Lyu S C, Lee T J and Lee C J 2004 Appl. Phys. Lett. 84 2877
[18] Ewels C and Glerup M 2005 J. Nanosci. Nanotechnol. 5 1345
[19] Xiang H, Huang B, Li Z, Wei S H, Yang J and Gong X 2012 Phys. Rev. X 2 011003
[20] Panchakarla L S, Subrahmanyam K S, Saha S K, Achutharao Govindaraj, Krishnamurthy H R, Waghmare U V and Rao C N R 2009 Adv. Mater. 21 4726
[21] Yu S, Zheng W, Wen Q and Jiang Q 2008 Carbon 46 537
[22] Alaal N, Medhekar N and Shukla A 2018 Phys. Chem. Chem. Phys. 20 10345
[23] Ding Y, Wang Y and Ni J 2009 Appl. Phys. Lett. 95 123105
[24] Liu R, Liu H, Li Y, Yi Y, Shang X, Zhang S and Zhang G 2014 Nanoscale 6 11336
[25] Bu H, Zhao M, Zhang H, Wang X, Xi Y and Wang Z 2012 J. Phys. Chem. A 116 3934
[26] Weimer M, Hieringer W, Sala F D and Görling A 2005 Chem. Phys. 309 77
[27] Peach M J G, Tellgren E I, Salek P, Helgaker T and Tozer D J 2007 J. Phys. Chem. A 111 11930
[28] van Schilfgaarde M, Kotani T and Faleev S 2006 Phys. Rev. Lett. 96 226402
[29] Strinati G, Mattausch H and Hanke W 1980 Phys. Rev. Lett. 45 290
[30] Strinati G, Mattausch H and Hanke W 1982 Phys. Rev. B 25 2867
[31] Hybertsen M S and Louie S G 1985 Phys. Rev. Lett. 55 1418
[32] Hybertsen M S and Louie S G 1986 Phys. Rev. B 34 5390
[33] Onida G, Reining L and Rubio A 2002 Rev. Mod. Phys. 74 601
[34] Golze D, Dvorak M and Rinke P 2019 Front. Chem. 7 377
[35] Maggio E, Liu P, van Setten M J and Kresse G 2017 J. Chem. Theor. Comput. 13 635
[36] Ergönenc Z, Kim B, Liu P, Kresse G and Franchini C 2018 Phys. Rev. Mater. 2 024601
[37] Mostaani E, Monserrat B, Drummond N D and Lambert C J 2016 Phys. Chem. Chem. Phys. 18 14810
[38] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X and Burke K 2008 Phys. Rev. Lett. 100 136406
[39] Blöchl P E 1994 Phys. Rev. B 50 17953
[40] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[41] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[42] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M and Dabo I 2009 J. Phys.: Condens. Matter 21 395502
[43] Giannozzi P, Andreussi O, Brumme T, Bunau O, Nardelli M B, Calandra M, Car R, Cavazzoni C, Ceresoli D and Cococcioni M 2017 J. Phys.: Condens. Matter 29 465901
[44] Deslippe J, Samsonidze G, Strubbe D A, Jain M, Cohen M L and Louie S G 2012 Comput. Phys. Commun. 183 1269
[45] Mostofi A A, Yates J R, Pizzi G, Lee Y S, Souza I, Vanderbilt D and Marzari N 2014 Comput. Phys. Commun. 185 2309
[46] Marzari N and Vanderbilt D 1997 Phys. Rev. B 56 12847
[47] Souza I, Marzari N and Vanderbilt D 2001 Phys. Rev. B 65 035109
[48] Slepkov A D, Hegmann F A, Eisler S, Elliott E and Tykwinski R R 2004 J. Chem. Phys. 120 6807
[49] Shi L, Rohringer P, Wanko M, Rubio A, Waßerroth S, Reich S and Pichler T 2017 Phys. Rev. Mater. 1 075601
[50] Gibtner T, Hampel F, Gisselbrecht J P and Hirsch A 2002 Chem. Eur. J. 8 408
[51] Wei D, Liu Y, Wang Y, Zhang H, Huang L and Yu G 2009 Nano Lett. 9 1752
[52] Derycke V, Martel R, Appenzeller J and Avouris P 2002 Appl. Phys. Lett. 80 2773
[53] Shi L, Rohringer P, Suenaga K, Niimi Y, Kotakoski J, Meyer J C and Pichler T 2016 Nat. Mater. 15 634
[54] Usachov D, Vilkov O, Gruneis A, Haberer D, Fedorov A, Adamchuk V, Preobrajenski A, Dudin P, Barinov A and Oehzelt M 2011 Nano Lett. 11 5401
[55] Evseev K V and Sharin E P 2021 AIP Conf. Proc. 2328 050009
[56] Pan B, Xiao J, Li J, Liu P, Wang C and Yang G 2015 Sci. Adv. 1 e1500857
[57] Geim A K 2009 Science 324 1530
[58] Geim A K and Novoselov K S 2007 Nat. Mat. 6 183
[1] One-dimensional sp carbon: Synthesis, properties, and modifications
Chao-Fan Lv(吕超凡), Xi-Gui Yang(杨西贵), and Chong-Xin Shan(单崇新). Chin. Phys. B, 2022, 31(12): 128103.
[2] Large-scale synthesis of polyynes with commercial laser marking technology
Liang Fang(房良), Yanping Xie(解燕平), Shujie Sun(孙书杰), and Wei Zi(訾威). Chin. Phys. B, 2022, 31(12): 126803.
No Suggested Reading articles found!