Citation: SHAO Yan, OUYANG Fang-Ping, PENG Sheng-Lin, LIU Qi, JIA Zhi-An, ZOU Hui. First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons[J]. Acta Physico-Chimica Sinica, ;2015, 31(11): 2083-2090. doi: 10.3866/PKU.WHXB201510132 shu

First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons

SHAO Yan ¹ ,
OUYANG Fang-Ping ^1,2,, ,
PENG Sheng-Lin ² ,
LIU Qi ¹ ,
JIA Zhi-An ¹ ,
ZOU Hui ^1,,

1.
1 Institute of Super-microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha 410083, P. R. China;
2.
2 Powder Metallurgy Research Institute, State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, P. R. China

Corresponding author: OUYANG Fang-Ping, ZOU Hui,
Received Date: 7 May 2015
Available Online: 8 October 2015
Fund Project: 国家自然科学基金(51272291, 21103232, 11104356) (51272291, 21103232, 11104356) 湖南省杰出青年科学基金项目(2015JJ1020) (2015JJ1020) 粉末冶金国家重点实验室科研课题重点项目(2014091907) (2014091907)中南大学教师研究基金(2013JSJJ022)资助项目 (2013JSJJ022)

We investigated the electronic properties of armchair MoS₂ nanoribbons with vacancy defects using a first-principles method based on density functional theory. It was found that defects reduced the stability of armchair MoS₂ nanoribbons. Mo vacancies and MoS₂ triple vacancies can both change the band structures of nanoribbons from semiconductor to metallic, whereas S vacancies, 2S divacancies, and MoS divacancies only decrease the bandgap. The densities of states and eigenstates of the nanoribbons indicated that impurity bands near the Fermi level basically contributed to the defect states. The relationships between the bandgap and width of four types of semiconducting nanoribbons were simulated. Nanoribbons with no defects have a bandgap that oscillates with width in a period of three, but the bandgap changes nonperiodically for nanoribbons with S vacancies, 2S divacancies, and MoS divacancies. We also found that when the concentration of defects decreased, the vacancy defects did not destroy the nanoribbon semiconducting behavior but only decreased the bandgap. These results open up possibilities for MoS₂ nanoribbon applications in novel nanoelectronic devices.
- Molybdenum disulfide,
- Nanoribbon,
- Vacancy defect,
- First-principles,
- Electronic structure
1. [1]
  (1) Wang, Q. H.; Kalantar-Zadeh, K.; Kis, A.; Coleman, J. N.; Strano, M. S. Nat. Nanotechnol. 2012, 7 (11), 699. doi: 10.1038/nnano.2012.193
2. [2]
  (2) Kuc, A.; Zibouche, N.; Heine, T. Phys. Rev. B 2011, 83 (24), 245213. doi: 10.1103/Physrevb.83.245213
3. [3]
  (3) Lebegue, S.; Eriksson, O. Phys. Rev. B 2009, 79 (11), 115409. doi: 10.1103/Physrev.79.115409
4. [4]
  (4) Mak, K. F.; Lee, C.; Hone, J.; Shan, J.; Heinz, T. F. Phys. Rev. Lett. 2010, 105 (13), 136805. doi: 10.1103/Physrevlett. 105.136805
5. [5]
  (5) He, Q. Y.; Wu, S. X.; Gao, S.; Cao, X. H.; Yin, Z. Y.; Li, H.; Chen, P.; Zhang, H. ACS Nano 2011, 5 (6), 5038. doi: 10.1021/nn201118c
6. [6]
  (6) Zeng, Z. Y.; Yin, Z. Y.; Huang, X.; Li, H.; He, Q. Y.; Lu, G.; Boey, F.; Zhang, H. Angew. Chem. Int. Edit. 2011, 50 (47), 11093. doi: 10.1002/anie.201106004
7. [7]
  (7) Balendhran, S.; Ou, J. Z.; Bhaskaran, M.; Sriram, S.; Ippolito, S.; Vasic, Z.; Kats, E.; Bhargava, S.; Zhuiykov, S.; Kalantar-Zadeh, K. Nanoscale 2012, 4 (2), 461. doi: 10.1039/c1nr10803d
8. [8]
  (8) Benameur, M. M.; Radisavljevic, B.; Heron, J. S.; Sahoo, S.; Berger, H.; Kis, A. Nanotechnology 2011, 22 (12), 125706. doi: 10.1088/0957-4484/22/12/125706
9. [9]
  (9) Radisavljevic, B.; Radenovic, A.; Brivio, J.; Giacometti, V.; Kis, A. Nat. Nanotechnol. 2011, 6 (3), 147. doi: 10.1038/nnano. 2010.279
10. [10]
  (10) Feng, W. X.; Yao, Y. G.; Zhu, W. G.; Zhou, J. J.; Yao, W.; Xiao, D. Phys. Rev. B 2012, 86 (16), 165108. doi: 10.1103/Physrevb.86.165108
11. [11]
  (11) Ma, Y. D.; Dai, Y.; Guo, M.; Niu, C. W.; Lu, J. B.; Huang, B. B. Phys. Chem. Chem. Phys. 2011, 13 (34), 15546. doi: 10.1039/c1cp21159e
12. [12]
  (12) Butler, S. Z.; Hollen, S. M.; Cao, L. Y.; Cui, Y.; Gupta, J. A.; Gutierrez, H. R.; Heinz, T. F.; Hong, S. S.; Huang, J. X.; Ismach, A. F.; Johnston-Halperin, E.; Kuno, M.; Plashnitsa, V. V.; Robinson, R. D.; Ruoff, R. S.; Salahuddin, S.; Shan, J.; Shi, L.; Spencer, M. G.; Terrones, M.; Windl, W.; Goldberger, J. E. ACS Nano 2013, 7 (4), 2898. doi: 10.1021/nn400280c
13. [13]
  (13) Novoselov, K. S.; Fal'ko, V. I.; Colombo, L.; Gellert, P. R.; Schwab, M. G.; Kim, K. Nature 2012, 490 (7419), 192. doi: 10.1038/nature11458
14. [14]
  (14) Georgakilas, V.; Otyepka, M.; Bourlinos, A. B.; Chandra, V.; Kim, N.; Kemp, K. C.; Hobza, P.; Zboril, R.; Kim, K. S. Chem. Rev. 2012, 112 (11), 6156. doi: 10.1021/cr3000412
15. [15]
  (15) Jiang, X. W.; Li, S. S. Appl. Phys. Lett. 2014, 104 (19), 193510. doi: 10.1063/1.4878515
16. [16]
  (16) Li, Q.; Newberg, J. T.; Walter, E. C.; Hemminger, J. C.; Penner, R. M. Nano Lett. 2004, 4 (2), 277. doi: 10.1021/nl035011f
17. [17]
  (17) Wang, Z. Y.; Li, H.; Liu, Z.; Shi, Z. J.; Lu, J.; Suenaga, K.; Joung, S. K.; Okazaki, T.; Gu, Z. N.; Zhou, J.; Gao, Z. X.; Li, G. P.; Sanvito, S.; Wang, E. G.; Iijima, S. J. Am. Chem. Soc. 2010, 132 (39), 13840. doi: 10.1021/ja1058026
18. [18]
  (18) Georgiou, T.; Jalil, R.; Belle, B. D.; Britnell, L.; Gorbachev, R. V.; Morozov, S. V.; Kim, Y. J.; Gholinia, A.; Haigh, S. J.; Makarovsky, O.; Eaves, L.; Ponomarenko, L. A.; Geim, A. K.; Novoselov, K. S.; Mishchenko, A. Nat. Nanotechnol. 2013, 8 (2), 100. doi: 10.1038/Nnano.2012.224
19. [19]
  (19) Kou, L. Z.; Tang, C.; Zhang, Y.; Heine, T.; Chen, C. F.; Frauenheim, T. J. Phys. Chem. Lett. 2012, 3 (20), 2934. doi: 10.1021/jz301339e
20. [20]
  (20) Lukowski, M. A.; Daniel, A. S.; Meng, F.; Forticaux, A.; Li, L. S.; Jin, S. J. Am. Chem. Soc. 2013, 135 (28), 10274. doi: 10.1021/ja404523s
21. [21]
  (21) Wei, J. W.; Ma, Z. W.; Zeng, H.; Wang, Z. Y.; Wei, Q.; Peng, P. AIP Adv. 2012, 2 (4), 042141. doi: 10.1063/1.4768261
22. [22]
  (22) Cooper, R. C.; Lee, C.; Marianetti, C. A.; Wei, X. D.; Hone, J.; Kysar, J. W. Phys. Rev. B 2013, 87 (3), 035423. doi: 10.1103/Physrevb.87.035423
23. [23]
  (23) Li, T. S. Phys. Rev. B 2012, 85 (23), 235407. doi: 10.1103/Physrevb.85.235407
24. [24]
  (24) Li, J. W.; Medhekar, N. V.; Shenoy, V. B. J. Phys. Chem. C 2013, 117 (30), 15842. doi: 10.1021/jp403986v
25. [25]
  (25) Shidpour, R.; Manteghian, M. Nanoscale 2010, 2 (8), 1429. doi: 10.1039/b9nr00368a
26. [26]
  (26) Li, X. M.; Long, M. Q.; Cui, L. L.; Xiao, J.; Xu, H. Chin. Phys. B 2014, 23 (4), 047307. doi: 10.1088/1674-1056/23/4/047307
27. [27]
  (27) Jiang, X. W.; Gong, J.; Xu, N.; Li, S. S.; Zhang, J. F.; Hao, Y.; Wang, L. W. Appl. Phys. Lett. 2014, 104 (2), 023512. doi: 10.1063/1.4862667
28. [28]
  (28) Li, Y. F.; Zhou, Z.; Zhang, S. B.; Chen, Z. F. J. Am. Chem. Soc. 2008, 130 (49), 16739. doi: 10.1021/ja805545x
29. [29]
  (29) Ouyang, F. P.; Xu, H.; Wei, C. Acta Phys. Sin. 2008, 57, 1073. [欧阳方平, 徐慧, 魏辰. 物理学报, 2008, 57, 1073.]
1. [1]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
2. [2]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
3. [3]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
4. [4]
  Kun Rong , Cuilian Wen , Jiansen Wen , Xiong Li , Qiugang Liao , Siqing Yan , Chao Xu , Xiaoliang Zhang , Baisheng Sa , Zhimei Sun . 层状MoS₂/Ti₃C₂T_x异质结光热转换材料用于太阳能驱动水蒸发. Acta Physico-Chimica Sinica, 2025, 41(6): 100053-. doi: 10.1016/j.actphy.2025.100053
5. [5]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
6. [6]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
7. [7]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
8. [8]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
9. [9]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
10. [10]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
11. [11]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
12. [12]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
13. [13]
  Runhua Chen , Qiong Wu , Jingchen Luo , Xiaolong Zu , Shan Zhu , Yongfu Sun . 缺陷态二维超薄材料用于光/电催化CO₂还原的基础与展望. Acta Physico-Chimica Sinica, 2025, 41(3): 2308052-. doi: 10.3866/PKU.WHXB202308052
14. [14]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
15. [15]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
16. [16]
  Xinyu Miao , Hao Yang , Jie He , Jing Wang , Zhiliang Jin . 调整Keggin型多金属氧酸盐电子结构构建S型异质结用于光催化析氢. Acta Physico-Chimica Sinica, 2025, 41(6): 100051-. doi: 10.1016/j.actphy.2025.100051
17. [17]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
18. [18]
  Qiangqiang SUN , Pengcheng ZHAO , Ruoyu WU , Baoyue CAO . Multistage microporous bifunctional catalyst constructed by P-doped nickel-based sulfide ultra-thin nanosheets for energy-efficient hydrogen production from water electrolysis. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1151-1161. doi: 10.11862/CJIC.20230454
19. [19]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
20. [20]
  Yinuo Wang , Siran Wang , Yilong Zhao , Dazhen Xu . Selective Synthesis of Diarylmethyl Anilines and Triarylmethanes via Multicomponent Reactions: Introduce a Comprehensive Experiment of Organic Chemistry. University Chemistry, 2024, 39(8): 324-330. doi: 10.3866/PKU.DXHX202401063

Get Citation

PDF

XML

Metrics

PDF Downloads(41)
Abstract views(525)
HTML views(35)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

First-Principles Calculations of Electronic Properties of Defective Armchair MoS2 Nanoribbons

Metrics

通讯作者: 陈斌, bchen63@163.com

First-Principles Calculations of Electronic Properties of Defective Armchair MoS₂ Nanoribbons