First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy
Abstract
:1. Introduction
2. Calculation Method
3. Results and Discussion
3.1. Crystal Structure and Structural Stability
3.2. Electronic Structure
3.2.1. The Pristine ZnO ML and ZnO MLs with Y or Vacancy
3.2.2. Y-doped ZnO MLs with Vacancy
3.2.3. Population Analysis and Charge Density Difference
3.3. Optical Properties
3.4. Photocatalytic Reaction Mechanism and Installation Scheme of Photocatalytic Oxidation
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
- Wang, C.L.; Sun, Z.X.; Zheng, Y.; Hu, Y.H. Recent progress in visible light photocatalytic conversion of carbon dioxide. J. Mater. Chem. A 2019, 7, 865–887. [Google Scholar] [CrossRef]
- Zhang, F.B.; Wang, X.M.; Liu, H.N.; Liu, C.L.; Wan, Y.; Long, Y.Z.; Cai, Z.Y. Recent Advances and Applications of Semiconductor Photocatalytic Technology. Appl. Sci. 2019, 9, 2489. [Google Scholar] [CrossRef] [Green Version]
- Sun, B.; Yang, X.P.; Zhao, D.; Zhang, L.Q. First-principles study of adsorption mechanism of NH3 on different ZnO surfaces on organics photocatalytic degradation purpose. Comput. Mater. Sci. 2018, 141, 133–140. [Google Scholar] [CrossRef]
- Wang, J.J.; Yang, X.T.; Cao, J.R.; Wang, Y.; Li, Q.X. Computational study of the electronic, optical and photocatalytic properties of single-layer hexagonal zinc chalcogenides. Comput. Mater. Sci. 2018, 150, 432–438. [Google Scholar] [CrossRef]
- Beura, R.; Thangadurai, P. Structural, optical and photocatalytic properties of graphene-ZnO nanocomposites for varied compositions. J. Phys. Chem. Solids 2017, 102, 168–177. [Google Scholar] [CrossRef]
- Fu, S.Y.; Chen, J.R.; Han, H.S.; Wang, W.Z.; Shi, H.L.; Fu, J.L.; Jia, Y. ZnO@Au@Cu2O nanotube arrays as efficient visible-light-driven photoelectrod. J. Alloys Compd. 2019, 799, 183–192. [Google Scholar] [CrossRef]
- Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode. Nature 1972, 238, 37–38. [Google Scholar] [CrossRef] [PubMed]
- Chen, S.F.; Liu, F.N.; Xu, M.Z.; Yan, J.F.; Zhang, F.C.; Zhao, W.; Zhang, Z.Y.; Deng, Z.H.; Yun, J.N.; Chen, R.Y.; et al. First-principles calculations and experimental investigation on SnO2@ZnO heterojunction photocatalyst with enhanced photocatalytic performance. J. Colloid Interface Sci. 2019, 553, 613–621. [Google Scholar] [CrossRef]
- Tu, N.; Bui, H.V.; Trung, D.Q.; Duong, A.T.; Thuy, D.M.; Nguyen, D.H.; Nguyen, K.T.; Huy, P.T. Surface oxygen vacancies of ZnO: A facile fabrication method and their contribution to the photoluminescence. J. Alloys Compd. 2019, 791, 722–729. [Google Scholar] [CrossRef]
- Li, X.Y.; Liu, D.X.; Zhu, B.Y.; Wang, J.; Lang, J.H. Facile preparation of ZnO/Ag2CO3 heterostructured nanorod arrays with improved photocatalytic activity. J. Phys. Chem. Solids 2019, 125, 96–102. [Google Scholar] [CrossRef]
- Singh, G.; Kumar, S.; Singh, V.P.; Vaish, R. Transparent ZnO crystallized glass ceramics for photocatalytic and antibacterial applications. J. Appl. Phys. 2019, 125, 175102. [Google Scholar] [CrossRef]
- Mohamed, W.S.; Abu-Diefb, A.M. Synthesis, characterization and photocatalysis enhancement of Eu2O3-ZnO mixed oxide nanoparticles. J. Phys. Chem. Solids 2018, 116, 375–385. [Google Scholar] [CrossRef]
- Zhang, H.F.; Tao, Z.; Xu, W.G.; Lu, S.X.; Yuan, F. First-principles study of dopants and defects in S-doped ZnO and its effect on photocatalytic activity. Comput. Mater. Sci. 2012, 58, 119–124. [Google Scholar] [CrossRef]
- Kumar, M.R.; Nagaswarupa, H.P.; Ravikumar, C.R.; Prashantha, S.C.; Nagabhushana, H.; Bhatt, A.S. Green engineered nano MgO and ZnO doped with Sm3+: Synthesis and a comparison study on their characterization, PC activity and electrochemical properties. J. Phys. Chem. Solids 2019, 127, 127–139. [Google Scholar] [CrossRef]
- Cheng, J.S.; Wang, P.; Hua, C.; Yang, Y.T.; Zhang, Z.Y. First principles investigations of the structural, electrical and optical properties of iron-doped zinc oxide (0 0 0 1) surfaces. Comput. Mater. Sci. 2018, 154, 435–441. [Google Scholar] [CrossRef]
- Ma, Z.H.; Ren, F.Z.; Ming, X.L.; Long, Y.Q.; Volinsky, A.A. Cu-Doped ZnO Electronic Structure and Optical Properties Studied by First-Principles Calculations and Experiments. Materials 2019, 12, 196. [Google Scholar] [CrossRef] [Green Version]
- El Hachimi, A.G.; NE, M.L.O.; El Yousfi, A.; Benyoussef, A.; El Kenz, A. Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first-principles study through modified Becke and Johnson potential scheme. J. Rare Earths 2019, 37, 416–421. [Google Scholar] [CrossRef]
- Jia, X.F.; Hou, Q.Y.; Xu, Z.C.; Qu, L.F. Effect of Ce doping on the magnetic and optical properties of ZnO by the first principle. J. Magn. Magn. Mater. 2018, 465, 128–135. [Google Scholar] [CrossRef]
- Sarfraz, M.; Ahmed, N.; Khizar, U.H.; Shahida, S.; Khan, M.A. Structural optical and magnetic properties of transition metal doped ZnO magnetic nanoparticles synthesized by sol-gel auto-combustion method. Mater. Sci. Pol. 2019, 29, 280–288. [Google Scholar] [CrossRef] [Green Version]
- Sun, D.; Tan, C.L.; Tian, X.H.; Huang, Y.W. Comparative Study on ZnO Monolayer Doped with Al, Ga and in Atoms as Transparent Electrodes. Materials 2017, 10, 703. [Google Scholar] [CrossRef]
- Ivanova, T.; Harizanova, A.; Koutzarova, T.; Vertruyen, B. Sol-gel derived ZnO:Y nanostructured films: Structural and optical study. Colloids Surf. A 2017, 532, 363–368. [Google Scholar] [CrossRef]
- Bazta, O.; Urbieta, A.; Piqueras, J.; Fernandez, P.; Addou, M.; Calvino, J.J.; Hungria, A.B. Influence of yttrium doping on the structural, morphological and optical properties of nanostructured ZnO thin films grown by spray pyrolysis. Ceram. Int. 2019, 45, 6842–6852. [Google Scholar] [CrossRef]
- Wang, P.; He, J.F.; Guo, L.X.; Yang, Y.T.; Zheng, S.K. The electronic structures and optical properties of yttrium-doped zinc oxide with zinc interstitial defects calculated by first-principles. Mater. Sci. Semicond. Process. 2015, 36, 36–42. [Google Scholar] [CrossRef]
- Lahmer, M.A. The effect of doping with rare earth elements (Sc, Y, and La) on the stability, structural, electronic and photocatalytic properties of the O-terminated ZnO surface, A first-principles study. Appl. Surf. Sci. 2018, 457, 315–322. [Google Scholar] [CrossRef]
- Qasim, A.K.; Jamil, L.A.; Chen, Q. Enhanced Photoelectrochemical Water Splitting of Hydrothermally-Grown ZnO and Yttrium-doped ZnO NR Arrays. IOP Conf. Ser. Mater. Sci. Eng.. 2018, 454, 012033. [Google Scholar] [CrossRef]
- Hashmi, J.Z.; Siraj, K.; Naseem, S.; Shaukat, S. Dopant-induced modifications in structural and optical properties of ZnO thin films prepared by PLD. Mater. Res. Express 2016, 3, 096402. [Google Scholar] [CrossRef]
- Bai, L.N.; Sun, H.M.; Lian, J.S.; Jiang, Q. Tunable UV Absorption and Mobility of Yttrium-Doped ZnO using First-Principles Calculations. Chin. Phys. Lett. 2012, 11, 117101. [Google Scholar] [CrossRef]
- Tang, Y.W.; Zhou, H.; Zhang, K.; Ding, J.; Fan, T.X.; Zhang, D. Visible-light-active ZnO via oxygen vacancy manipulation for efficient formaldehyde photodegradation. Chem. Eng. J. 2015, 262, 260–267. [Google Scholar] [CrossRef]
- Wang, Z.L.; Su, S.C.; Younas, M.; Ling, F.C.C.; Anwand, W.; Wagner, A. The Zn-vacancy related green luminescence and donor-acceptor pair emission in ZnO grown by pulsed laser deposition. RSC Adv. 2015, 5, 12530–12535. [Google Scholar] [CrossRef] [Green Version]
- Lahmer, M.A. The effect of growth conditions and vacancies on the electronic, optical and photocatalytic properties of the ZnO (1010) surface. Mater. Chem. Phys. 2016, 182, 200–207. [Google Scholar] [CrossRef]
- Bai, L.L.; Lin, Z.P.; Wen, M.R.; Dong, H.F.; Liu, Z.T.; Chen, S.S.; Wu, F.G. Vacancies inducing electronic and optical properties in 2D ZnO:Be/Mg. Physica B 2019, 555, 47–52. [Google Scholar] [CrossRef]
- Catellani, A.; Ruini, A.; Calzolari, A. Optoelectronic properties and color chemistry of native point defects in Al:ZnO transparent conductive oxide. J. Mater. Chem. C 2015, 3, 8419–8424. [Google Scholar] [CrossRef]
- Meng, Z.S.; Mo, X.M.; Cheng, X.; Zhou, Y.L.; Tao, X.M.; Ouyang, Y.F. Interactions between Er dopant and intrinsic point defects of ZnO: A first-principles study. Mater. Res. Express 2017, 4, 035903. [Google Scholar] [CrossRef]
- Qu, L.F.; Hou, Q.Y.; Jia, X.F.; Xu, Z.C.; Zhao, C.W. Effects of Eu doping and O vacancy on the magnetic and optical properties of ZnO. Physica B 2018, 530, 133–141. [Google Scholar]
- Li, W.L.; Hou, Q.Y.; Xu, Z.C.; Zhao, C.W. Study of point defect on the stability and magneto-optical properties of ZnO:Cu by first-principles. Mol. Phys. 2019, 117, 1858–1870. [Google Scholar] [CrossRef]
- Li, C.; Hou, Q.Y. Effects of Y doping with point defects on the ferromagnetic properties of ZnO(0001)-Zn polar surface. Appl. Surf. Sci. 2018, 459, 393–396. [Google Scholar] [CrossRef]
- Zhang, L.L.; Zhu, D.; He, H.X.; Wang, Q.; Xing, L.L.; Xue, X.Y. Enhanced piezo/solar-photocatalytic activity of Ag/ZnO nanotetrapods arising from the coupling of surface plasmon resonance and piezophototronic effect. J. Phys. Chem. Solids 2017, 102, 27–33. [Google Scholar] [CrossRef]
- Chen, H.F.; Tan, C.L.; Zhang, K.; Zhao, W.B.; Tian, X.H.; Huang, Y.W. Enhanced photocatalytic performance of ZnO monolayer for water splitting via biaxial strain and external electric field. Appl. Surf. Sci. 2019, 481, 1064–1071. [Google Scholar] [CrossRef]
- Freeman, C.L.; Claeyssens, F.; Allan, N.L.; Harding, J.H. Graphitic Nanofilms as Precursors to Wurtzite Films: Theory. Phys. Rev. Lett. 2006, 96, 066102. [Google Scholar] [CrossRef]
- Claeyssens, F.; Freeman, C.L.; Allan, N.L.; Sun, Y.; Ashfold, M.N.R.; Harding, J.H. Growth of ZnO thin films—Experiment and theory. J. Mater. Chem. 2005, 15, 139–148. [Google Scholar] [CrossRef]
- Deng, X.Y.; Yao, K.; Sun, K.J.; Li, W.X.; Lee, J.; Matranga, C. Growth of Single- and Bilayer ZnO on Au(111) and Interaction with Copper. J. Phys. Chem. C 2013, 117, 11211. [Google Scholar] [CrossRef]
- Tan, C.L.; Xu, D.S.; Zhang, K.; Tian, X.H.; Cai, W. Electronic and Magnetic Properties of Rare-Earth Metals Doped ZnO Monolayer. J. Nanomater. 2015, 2015, 329570. [Google Scholar] [CrossRef] [Green Version]
- Wang, Q.B.; Zhou, C.; Wu, J.; Lu, T.; He, K.H. GGA+U study of the electronic and optical properties of hexagonal BN phase ZnO under pressure. Comput. Mater. Sci. 2015, 102, 196–201. [Google Scholar] [CrossRef]
- Perdew, J.P.; Chevary, J.A.; Vosko, S.H.; Jackson, K.A.; Pederson, M.R.; Singh, D.J.; Fiolhais, C. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1992, 46, 6671–6687. [Google Scholar] [CrossRef] [PubMed]
- Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865–3868. [Google Scholar] [CrossRef] [Green Version]
- Hammer, B.; Hansen, L.B.; Norskov, J.K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B 1999, 59, 7413–7421. [Google Scholar] [CrossRef] [Green Version]
- Wen, J.Q.; Zhang, J.M.; Chen, G.X.; Wu, H.; Yang, X. The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations. Physica E 2018, 98, 168–173. [Google Scholar] [CrossRef]
- Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41, 4892–7895. [Google Scholar] [CrossRef]
- Monkhorst, H.J. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 16, 1748–1749. [Google Scholar] [CrossRef]
- Majid, A.; Akram, W.; Dar, A. DFT study of electronic and structural properties of Sm:GaN. Comput. Mater. Sci. 2014, 88, 71–75. [Google Scholar] [CrossRef]
- Hou, Q.Y.; Ji, X.F.; Xu, Z.C.; Zhao, C.W.; Qu, L.F. Effects of Li doping and point defect on the magnetism of ZnO. Ceram. Int. 2018, 44, 1376–1383. [Google Scholar] [CrossRef]
- Tan, C.L.; Sun, D.; Tian, X.H.; Huang, Y.W. First-Principles Investigation of Phase Stability, Electronic Structure and Optical Properties of MgZnO Monolayer. Materials 2016, 9, 877. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Ren, J.; Zhang, H.; Cheng, X.L. Electronic and Magnetic Properties of all 3d Transition-metal Doped ZnO Monolayers. Int. J. Quantum Chem. 2013, 113, 2243–2250. [Google Scholar] [CrossRef]
- Chen, L.L.; Wang, A.P.; Xiong, Z.H.; Shi, S.Q.; Gao, Y.F. Effect of hole doping and strain modulations on electronic structure and magnetic properties in ZnO monolayer. Appl. Surf. Sci. 2019, 467, 22–29. [Google Scholar] [CrossRef]
- Peng, Q.; Liang, C.; Ji, W.; De, S. A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer. Comput. Mater. Sci. 2013, 68, 320–324. [Google Scholar] [CrossRef]
- Mendoza-Estrada, V.; Gonzalez-Garcia, A.; Barragan-Yani, D.; Lopez-Perez, W.; Rivera-Julio, J.; Gonzalez-Hernandez, R. Ferromagnetic orderings in CoxCuyZn1−(x+y)O by GGA and GGA+U formalisms within density functional theory. Comput. Mater. Sci. 2017, 126, 344–350. [Google Scholar] [CrossRef]
- Hussain, T.; Kaewmaraya, T.; Khan, M.; Chakraborty, S.; Islam, M.S.; Amornkitbamrung, V.; Ahuja, R. Improved sensing characteristics of methane over ZnO nano sheets upon implanting defects and foreign atoms substitution. Nanotechnology 2017, 28, 415502. [Google Scholar] [CrossRef] [Green Version]
- Kohan, A.F.; Ceder, G.; Morgan, D. First-principles study of native point defects in ZnO. Phys. Rev. B 2000, 61, 15019–15027. [Google Scholar] [CrossRef] [Green Version]
- Sun, Z.Q.; Liao, T.; Dou, Y.H.; Hwang, S.M.; Park, M.S.; Jiang, L.; Kim, J.H.; Dou, S.X. Generalized self-assembly of scalable two-dimensional transition metal oxide nanosheets. Nat. Commun. 2014, 5, 3813. [Google Scholar] [CrossRef] [Green Version]
- Cheng, J.S.; Wang, P.; Hua, C.; Yang, Y.T.; Zhang, Z.Y. The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study. Materials 2018, 11, 417. [Google Scholar] [CrossRef] [Green Version]
- Zheng, H.Y.; Li, J.; Zhang, X.C.; Li, Z.; Xie, K.C. Structural and electronic properties of Cu-doped Zn5(OH)6(CO3)2 from first principles. J. Mater. Sci. 2015, 50, 6794–6807. [Google Scholar] [CrossRef]
- Luan, Z.H.; Sun, D.; Tan, C.L.; Tian, X.H.; Huang, Y.W. First-principles calculations of electronic structure and optical properties of Be-doped ZnO monolayer. Integr. Ferroelectr. 2017, 179, 84–94. [Google Scholar] [CrossRef]
- Saha, S.; Sinha, T.P.; Mookerjee, A. Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO3. Phys. Rev. B 2000, 62, 8828–8834. [Google Scholar] [CrossRef]
- Pawar, R.C.; Choi, D.H.; Lee, J.S.; Lee, C.S. Formation of polar surfaces in microstructured ZnO by doping with Cu and applications in photocatalysis using visible light. Mater. Chem. Phys. 2015, 151, 167–180. [Google Scholar] [CrossRef]
- Grzechulska-Damszel, J.; Morawski, A.W. Water Purification Using a Novel Reactor with Photoactive Refill. Catal. Lett. 2009, 127, 222–225. [Google Scholar] [CrossRef]
- Jamil, T.S.; Ghaly, M.Y.; Fathy, N.A.; Abd el-halim, T.A.; Österlund, L. Enhancement of TiO2 behavior on photocatalytic oxidation of MO dye using TiO2/AC under visible irradiation and sunlight radiation. Sep. Purif. Technol. 2012, 98, 270–279. [Google Scholar] [CrossRef]
Doping System | Bond | d (Å) | Θ | Value (°) |
---|---|---|---|---|
ZnO ML | Zn-O | 1.895 | Zn-O-Zn | 120 |
O-Zn-O | 120 | |||
VZn-ZnO | Zn2-OⅣ | 1.884 | OⅣ-Zn2-OⅢ | 128.185 |
Zn2-OⅢ | 1.806 | Zn2-OⅢ-Zn4 | 116.496 | |
Zn2-OⅣ-Zn3 | 132.858 | |||
VO-ZnO | Zn2-OⅠ | 1.920 | Zn1-OⅠ-Zn2 | 115.810 |
Zn1-OⅠ | 1.891 | OⅠ-Zn1-OⅡ | 113.397 | |
OⅠ-Zn2-OⅢ | 115.772 |
Doping System | Atomic Species | Mulliken Charge (e) | Total Charge (e) | Charge Change (e) | ||
---|---|---|---|---|---|---|
s | p | d | ||||
Y-ZnO | Zn | 0.53 | 0.50 | 9.97 | 11.00 | 1.00 |
O | 1.84 | 5.14 | 0.00 | 6.99 | −0.99 | |
Y | 0.58 | 0.19 | 1.10 | 1.86 | 1.14 | |
VZn-ZnO | Zn | 0.49 | 0.48 | 9.97 | 10.93 | 1.07 |
O | 1.85 | 5.15 | 0.00 | 7.00 | −1.00 | |
VO-ZnO | Zn | 0.53 | 0.52 | 9.98 | 11.02 | 0.98 |
O | 1.84 | 5.20 | 0.00 | 7.04 | −1.04 | |
Y-VZn-ZnO | Zn | 0.51 | 0.49 | 9.97 | 10.97 | 1.03 |
O | 1.85 | 5.16 | 0.00 | 7.01 | −1.01 | |
Y | 0.26 | 0.09 | 1.06 | 1.42 | 1.58 | |
Y-VO-ZnO | Zn | 0.65 | 0.55 | 9.96 | 11.16 | 0.84 |
O | 1.86 | 5.05 | 0.00 | 6.91 | −0.91 | |
Y | 0.56 | 0.12 | 1.31 | 1.99 | 1.01 |
Model | Y-O | Zn-O | ||
---|---|---|---|---|
LB (Å) | PB | LB (Å) | PB | |
ZnO ML | - | - | 1.895 | 0.43 |
Y-ZnO | 2.225 | 0.42 | 1.905 | 0.42 |
Y-VZn-ZnO | 2.204 | 0.50 | 1.900 | 0.42 |
Y-VO-ZnO | 2.230 | 0.41 | 1.905 | 0.43 |
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Wu, Q.; Wang, P.; Liu, Y.; Yang, H.; Cheng, J.; Guo, L.; Yang, Y.; Zhang, Z. First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy. Materials 2020, 13, 724. https://doi.org/10.3390/ma13030724
Wu Q, Wang P, Liu Y, Yang H, Cheng J, Guo L, Yang Y, Zhang Z. First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy. Materials. 2020; 13(3):724. https://doi.org/10.3390/ma13030724
Chicago/Turabian StyleWu, Qian, Ping Wang, Yan Liu, Han Yang, Jingsi Cheng, Lixin Guo, Yintang Yang, and Zhiyong Zhang. 2020. "First-Principles Calculations of the Electronic Structure and Optical Properties of Yttrium-Doped ZnO Monolayer with Vacancy" Materials 13, no. 3: 724. https://doi.org/10.3390/ma13030724