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Effect of vacancy defect on optoelectronic properties of monolayer tungsten diselenide

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Abstract

Optoelectronic properties of pristine and vacancy defect monolayer tungsten diselenide (WSe2) have been investigated by the first principles calculations. The results predicate that Se defect monolayer WSe2 is direct semiconductor whereas the W defect monolayer WSe2 is metallic. The Se defect can decrease the work function for monolayer WSe2, however, the W defect can increase the work function for monolayer WSe2. The absorption edge for defect monolayer WSe2 occurs obviously red-shift, and the energy loss of electron transmitting in defect monolayer WSe2 is faster than pristine monolayer WSe2. The work gives a theoretical guidance for the fabrication of monolayer WSe2 optoelectronic nanodevices.

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References

  • Bratschitsch, R.: Optoelectronic devices: monolayer diodes light up. Nat. Nanotechnol. 9(4), 247–248 (2014)

    Article  ADS  Google Scholar 

  • Cao, T., Wang, G., Han, W., Ye, H., Zhu, C., Shi, J., Niu, Q., Tan, P., Wang, E., Liu, B., Feng, J.: Valley-selective circular dichroism of monolayer molybdenum disulphide. Nat. Commun. 3, 887 (2012)

    Article  ADS  Google Scholar 

  • Chhowalla, M., Shin, H., Eda, G., Li, L., Loh, K., Zhang, H.: The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nat. Chem. 5(4), 263–275 (2013)

    Article  Google Scholar 

  • Chiritescu, C., Cahill, D., Nguyen, N., Johnson, D., Bodapati, A., Keblinski, P., Zschack, P.: Ultralow thermal conductivity in disordered, layered WSe2 crystals. Science 315(5810), 351–353 (2007)

    Article  ADS  Google Scholar 

  • Chou, J., Pai, W., Kuo, C., Lee, J., Lin, C., Wei, C.: Promotion of CO Oxidation on Bimetallic Au-Ag (110) Surfaces: a Combined Microscopic and Theoretical Study. J. Phys. Chem. C 113(30), 13151–13159 (2009)

    Article  Google Scholar 

  • Cui, Z., Ke, X., Li, E., Liu, T.: Electronic and optical properties of titanium-doped GaN nanowires. Mater. Des. 96, 409–415 (2016)

    Article  Google Scholar 

  • Cui, Z., Li, E., Ke, X., Zhoa, T., Yang, Y., Ding, Y., Xu, S.: Adsorption of alkali-metal atoms on GaN nanowires photocathode. Appl. Surf. Sci. 423, 829–835 (2017)

    Article  ADS  Google Scholar 

  • Ehrenreich, H., Cohen, M.H.: Self-consistent field approach to the many-electron problem. Phys. Rev. 115, 786 (1959)

    Article  ADS  MathSciNet  MATH  Google Scholar 

  • Fang, H., Tosun, M., Seol, G., Chang, T., Takei, K., Guo, J., Javey, A.: Degenerate n-doping of few-layer transition metal dichalcogenides by potassium. Nano Lett. 13(5), 1991–1995 (2013)

    Article  ADS  Google Scholar 

  • Fox, A.M.: Optical properties of solids, vol. 3. Oxford University Press, Oxford (2001)

    Google Scholar 

  • Grigoriev, S.N., Nevolin, V.N., Fominski, V.Y., Romanov, R.I., Volosova, M.A.: Modification of the chemical composition, morphology, and antireflection properties of WSex films formed by pulsed laser deposition. Tech. Phys. Lett. 40(9), 793–796 (2014)

    Article  ADS  Google Scholar 

  • He, J., Hummer, K., Franchini, C.: Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS2, MoSe2, WS2, and WSe2. Phys. Rev. B 89(7), 520–531 (2014)

    Google Scholar 

  • He, Y., Clark, G., Schaibley, J., He, Y., Chen, M., Wei, Y., Ding, X., Zhang, Q., Yao, W., Xu, X., Lu, C., Pan, J.: Single quantum emitters in monolayer semiconductors. Nat. Nanotechnol. 10(6), 497–502 (2015)

    Article  ADS  Google Scholar 

  • Huang, J., Pu, J., Hsu, C., Chiu, M., Juang, Z., Chang, Y., Chang, W., Lwasa, Y., Takenobu, T., Li, L.: Large-area synthesis of highly crystalline WSe2 monolayers and device applications. ACS Nano 8(1), 923–930 (2014)

    Article  Google Scholar 

  • Jariwala, D., Sangwan, V., Lauhon, L., Marks, T., Hersam, M.: Emerging device applications for semiconducting two-dimensional transition metal dichalcogenides. ACS Nano 8(2), 1102–1120 (2014)

    Article  Google Scholar 

  • Jones, A., Yu, H., Ghimire, N., Wu, S., Aivazian, G., Ross, J., Zhao, B., Yan, J., Mandrus, D., Xiao, D., Yao, W., Xu, X.: Optical generation of excitonic valley coherence in monolayer WSe2. Nat. Nanotechnol. 8(9), 634–638 (2013)

    Article  ADS  Google Scholar 

  • Komsa, H., Kotakoski, J., Kurasch, S., Lehtinen, O., Kaise, U., Krasheninnikov, A.: Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping. Phys. Rev. Lett. 109(3), 035503 (2012)

    Article  ADS  Google Scholar 

  • Kresse, G., Furthmüller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54(16), 11169–11186 (1996a)

    Article  ADS  Google Scholar 

  • Kresse, G., Furthmüller, J.: Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6(1), 15–50 (1996b)

    Article  Google Scholar 

  • Kresse, G., Joubert, D.: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59(3), 1758 (1999)

    Article  ADS  Google Scholar 

  • Lai, K., Zhang, W., Zhou, F., Zeng, F., Tang, B.: Bending rigidity of transition metal dichalcogenide monolayers from first-principles. J. Phys. D Appl. Phys. 49(18), 185301 (2016)

    Article  ADS  Google Scholar 

  • Le, D., Barinov, A., Preciado, E., Isarraraz, M., Tanabe, I., Komesu, T., Dowben, P.A.: Spin–orbit coupling in the band structure of monolayer WSe2. J. Phys. Condens. Matter 27(18), 182201 (2015)

    Article  ADS  Google Scholar 

  • Lee, I., Rathi, S., Li, L., Lim, D., Atif, K., Kannan, E., Kim, G.: Non-degenerate n-type doping by hydrazine treatment in metal work function engineered WSe2 field-effect transistor. Nanotechnology 26(45), 455203 (2015)

    Article  ADS  Google Scholar 

  • Liu, H.L., Shen, C.C., Su, S.H., Hsu, C.L., Li, M.Y., Li, L.J.: Optical properties of monolayer transition metal dichalcogenides probed by spectroscopic ellipsometry. Appl. Phys. Lett. 105(20), 201905 (2014)

    Article  ADS  Google Scholar 

  • Ma, Z., Hu, Z., Zhao, X., Tang, Q., Wu, D., Zhou, Z., Zhang, L.: Tunable band structures of heterostructured bilayers with transition-metal dichalcogenide and MXene monolayer. J. Phys. Chem. C 118(10), 5593–5599 (2014)

    Article  Google Scholar 

  • Ma, D., Chai, Y., Wang, V., Li, E., Shi, W.: Electronic structure, magnetic and optical properties of Cr-doped GaAs using hybrid density functional. Comput. Mater. Sci. 113, 75–79 (2016)

    Article  Google Scholar 

  • Mak, K., Shan, J.: Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides. Nat. Photonics 10(4), 216–226 (2016)

    Article  ADS  Google Scholar 

  • Perdew, J., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996)

    Article  ADS  Google Scholar 

  • Pospischil, A., Furchi, M., Mueller, T.: Solar-energy conversion and light emission in an atomic monolayer pn diode. Nat. Nanotechnol. 9(4), 257–261 (2014)

    Article  ADS  Google Scholar 

  • Qian, X., Liu, J., Fu, L., Li, J.: Quantum spin hall effect in two-dimensional transition metal dichalcogenides. Science 346(6215), 1344–1347 (2014)

    Article  ADS  Google Scholar 

  • Ross, J., Klement, P., Jones, A., Ghimire, N., Yan, J., Mandrus, D., Taniguchi, T., Watanabe, K., Kitamura, K., Yao, W., Cobden, D., Xu, X.: Electrically tunable excitonic light-emitting diodes based on monolayer WSe2 pn junctions. Nat. Nanotechnol. 9(4), 268–272 (2014)

    Article  ADS  Google Scholar 

  • Sun, M., Tang, W., Ren, Q., Wang, S., Yu, J., Du, Y., Zhang, Y.: First-principles study of the alkali earth metal atoms adsorption on graphene. Appl. Surf. Sci. 356, 668–673 (2015)

    Article  ADS  Google Scholar 

  • Sun, M., Ren, Q., Zhao, Y., Chou, J., Yu, J., Tang, W.: Electronic and magnetic properties of 4d series transition metal substituted graphene: a first-principles study. Carbon 120, 265–273 (2017)

    Article  Google Scholar 

  • Tang, W., Sun, M., Ren, Q., Zhang, Y., Wang, S., Yu, J.: First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms. RSC Adv. 6(98), 95846–95854 (2016)

    Article  Google Scholar 

  • Toll, J.S.: Causality and the dispersion relation: logical foundations. Phys. Rev. 104, 1760–1770 (1956)

    Article  ADS  MathSciNet  Google Scholar 

  • Xu, X., Yao, W., Xiao, D., Heinz, T.: Spin and pseudospins in layered transition metal dichalcogenides. Nat. Phys. 10(5), 343–350 (2014)

    Article  Google Scholar 

  • Yuan, H., Bahramy, M., Morimoto, K., Wu, S., Nomura, K., Yang, B., Shimotani, H., Suzuki, R., Toh, M., Kloc, C., Xu, X., Arita, R., Nagaosa, N., Lwasa, Y.: Zeeman-type spin splitting controlled by an electric field. Nat. Phys. 9(9), 563–569 (2013)

    Article  Google Scholar 

  • Zeng, H., Dai, J., Yao, W., Xiao, D., Cui, X.: Valley polarization in MoS2 monolayers by optical pumping. Nat. Nanotechnol. 7(8), 490–493 (2012)

    Article  ADS  Google Scholar 

  • Zhang, X.X., You, Y., Zhao, S.Y.F., Heinz, T.F.: Experimental evidence for dark excitons in monolayer WSe2. Phys. Rev. Lett. 115(25), 257403 (2015)

    Article  ADS  Google Scholar 

  • Zhu, C.R., Zhang, K., Glazov, M., Urbaszek, B., Amand, T., Ji, Z.W., Marie, X.: Exciton valley dynamics probed by Kerr rotation in WSe2 monolayers. Phys. Rev. B 90(16), 161302 (2014)

    Article  ADS  Google Scholar 

Download references

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 61405157 and 11647053) and Natural Science Foundation Research Project of Shaanxi Province Youth Fund (No. 2017JQ6065). Special scientific research project of Shaanxi Provincial Education Department (No. 17JK0546 and 17JK0569). First-principles calculations were carried out on the Chen Qingyun’s group clusters at the Southwest University of Science and Technology.

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Authors and Affiliations

  1. School of Automation and Information Engineering, Xi’an University of Technology, Xi’an, 710048, People’s Republic of China

    Zhen Cui, Xizheng Ke, Enling Li, Meiqin Li & Binyue Zhao

  2. College of Optoelectronics Technology, Chengdu University of Information Technology, Chengdu, 610225, People’s Republic of China

    Yingchun Ding

  3. CT Department, Yan’an University Affiliated Hospital, Yan’an, 716000, People’s Republic of China

    Xia Wang

  4. School of Physics and Astronomy, Queen Mary University of London, London, E1 4NS, UK

    Tong Liu

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  1. Zhen Cui
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Cui, Z., Ke, X., Li, E. et al. Effect of vacancy defect on optoelectronic properties of monolayer tungsten diselenide. Opt Quant Electron 50, 1 (2018). https://doi.org/10.1007/s11082-017-1266-2

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