The effects of nonmetal dopants on the electronic, optical and chemical performances of monolayer g–C 3 N 4 by first-principles study

Applied Surface Science

Volumn 392, Issue , 2017, Pages 966-974

  Lu, S ^a   Li, C ^a   Li, H H ^a   Zhao, Y F ^a   Gong, Y Y ^a   Niu, L Y ^a   Liu, X J ^a   Wang, T ^b  

^a CHINA JILIANG UNIVERSITY   (China)

^b ZHEJIANG UNIVERSITY   (China)

Author keywords

Chemical bond relaxation; Electronic structure and photocatalytic ability; Monolayer g C 3 N 4; Nonmetal doping

Indexed keywords

ATOMS; CHEMICAL STABILITY; EFFICIENCY; ELECTRONIC STRUCTURE; ENERGY GAP; LIGHT; LIGHT ABSORPTION; MOLECULAR ORBITALS; MONOLAYERS; SEMICONDUCTOR DOPING;

FIRST-PRINCIPLE STUDY; FIRST-PRINCIPLES STUDY; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; OPTICAL ABSORPTION EDGE; PHOTO-CATALYTIC; PHOTOCATALYTIC EFFICIENCY; VISIBLE-LIGHT RESPONSE;

BOND STRENGTH (CHEMICAL);

EID: 84988929312     PISSN: 01694332     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apsusc.2016.09.136     Document Type: Article

References (50)

1. 4 ): DFT calculation. RSC Adv. 4 (2014), 6957–6964.
2. [2] Thomas, A., Fischer, A., Goettmann, F., Antonietti, M., Üller, J.-O.M., Schlögl, R., Carlsson, J.M., Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts. J. Mater. Chem. 18 (2008), 4893–4908.
3. [3] Wang, X., Maeda, K., Thomas, A., Takanabe, K., Xin, G., Carlsson, J.M., Domen, K., Antonietti, M., A metal-free polymeric photocatalyst for hydrogen production from water under visible light. Nat. Mater. 8 (2009), 76–80.
4. 4 . J. Am. Chem. Soc., 130, 2010, 7176.
5. 2 evolution from water using visible light and structure-controlled graphitic carbon nitride. Angew. Chem. 53 (2014), 9240–9245.
6. [6] Wirth, J., Neumann, R., Antonietti, M., Saalfrank, P., Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study. Phys. Chem. Chem. Phys. 16 (2014), 15917–15926.
7. 2 nanosheets for organic pollutants degradation under visible LED light irradiation. Appl. Catal. B: Environ. 156–157 (2014), 331–340.
8. 4 as a solar light-responsive photocatalyst for organic degradation. Catal. Commun. 49 (2014), 63–67.
9. 4 plasmonic photocatalyst for degrading organic pollutants. Mater. Lett. 126 (2014), 5–8.
10. 2 and visible light. J. Am. Chem. Soc. 132 (2010), 16299–16301.
11. [11] Maeda, K., Wang, X., Nishihara, Y., Lu, D., Antonietti, M., Domen, K., Photocatalytic activitives of graphitic carbon nitride powder for water reduction and oxidation under visible light. J. Phys. Chem. C 113 (2009), 4940–4947.
12. 4 . Mater. Chem. Phys., 143, 2014, 1462.
13. 4 nanocomposites: an inorganic/organic hybrid plasmonic photocatalyst with enhanced hydrogen gas evolution under visible-light irradiation. ChemCatChem 6 (2014), 1453–1462.
14. 4 photocatalyst via C60 modification. Appl. Catal. B: Environ. 152–153 (2014), 262–270.
15. 4 composite photocatalysts with enhanced visible lightdriven activity. Appl. Surf. Sci. 301 (2014), 428–435.
16. 4 and their visible-light photocatalytic and fluorescent properties. J. Mater. Chem. A 2 (2014), 2885–2890.
17. [17] Koh, G., Zhang, Y.W., Pan, H., First-principles study on hydrogen storage by graphitic carbon nitride nanotubes. Int. J. Hydrogen Energy 37 (2012), 4170–4178.
18. 4 monolayer by adsorbing nonmetal solute ions: a first principles study. J. Mater. Chem. A. 4 (2016), 14827–14838, 10.1039/c6ta06628c.
19. 4 photocatalysts co-doped with iron and phosphorus. Appl. Surf. Sci. 311 (2014), 164–171.
20. 4 –graphene nanocomposite: a multifunctional material. J. Phys. Chem. C 118 (2014), 15487–15494.
21. [21] Lin, Q.Y., Li, L., Liang, S.J., Liu, M.H., Bi, J.H., Wu, L., Efficient synthesis of monolayer carbon nitride2D nanosheet with tunable concentration and enhanced visible-light photocatalytic activities. Appl. Catal. B: Environ. 163 (2015), 135–142.
22. 4 nanosheets for bioimaging. J. Am. Chem. Soc. 135 (2013), 18–21.
23. 4 monolayer sheet investigated by the first-principles. Mater. Res. Bull. 66 (2015), 156–162.
24. 4 with superior visible-light photoreactivity. Chem.Commun. 48 (2012), 12017–12019.
25. [25] Cui, J., Liang, S., Wang, X., Zhang, J., First principle modeling of oxygen-doped monolayer graphitic carbon nitride. Mater. Chem. Phys. 161 (2015), 194–200.
26. 4 via doping of nonmetal elements: a first-principles study. J. Phys. Chem. C 116 (2012), 23485–23493.
27. 2 : first principles calculations. Phys. Chem. Chem. Phys., 16, 2014, 21446.
28. 2 : first principle calculations. Appl. Surf. Sci. 384 (2016), 360–367.
29. [29] Kresse, G., Joubert, D., From ultrasoft pesudopotentials to the projector augmented-wave method. Phys. Rev. B, 59, 1999, 1758.
30. [30] Kresse, G., Furthmuller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane wave-basis set. Phys. Rev. B, 54, 1996, 11169.
31. [31] Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple. Phys. Rev. Lett., 77, 1996, 3865.
32. [32] Franchini, C., Bayer, V., Podloucky, R., Paier, J., Kresse, G., Density functional theory study of MnO by a hybrid functional approach. Phys. Rev. B, 72, 2005, 045132.
33. [33] Zhang, X.M., Zhao, M.W., Wang, A.Z., Wang, X.P., Du, A.J., Spin-polarization and ferromagnetism of graphitic carbon nitride materials. J. Mater. Chem. C, 1, 2013, 6265.
34. [34] Wirth, J., Neumann, R., Antonietti, M., Saalfrank, P., Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study. Phys. Chem. Chem. Phys. 16 (2014), 15917–15926.
35. [35] Zhang, X., Zhao, M., Wang, A., Wang, X., Du, A., Spin-polarization and ferromagnetism of graphitic carbon nitride materials. J. Mater. Chem. C, 1, 2013, 6265.
36. 2+ reduction performance. Appl. Surf. Sci. 360 (2016), 1016–1022.
37. 4 with superior visible-light photoreactivity. Chem. Commun. 48 (2012), 12017–12019.
38. [38] Wang, Y., Di, Y., Antonietti, M., Li, H.R., Chen, X.F., Wang, X.C., Excellent visible-light photocatalysis of fluorinated polymeric carbon nitride solids. Chem. Mater. 22 (2010), 5119–5121.
39. 4 with efficient visible-light photocatalytic activity. Mater. Lett. 149 (2015), 50–53.
40. 0.2 S composite photocatalyst for degradation of methylene blue under simulated sunlight. Appl. Surf. Sci. 361 (2016), 251–258.
41. [41] Zhang, H., Zuo, X., Tang, H., Li, G., Zhou, Z., Origin of photoactivity in graphitic carbon nitride and strategies for enhancement of photocatalytic efficiency: insights from first-principles computations, physical chemistry chemical physics. Phys. Chem. Chem. Phys. 17 (2015), 6280–6288.
42. 4 in the GW approximation. Int. J. Hydrogen Energy 37 (2012), 11072–11080.
43. 4 –graphene nanocomposite: a multifunctional material. J. Phys. Chem. C 118 (2014), 15487–15494.
44. [44] Tang, Z.K., Yin, W.J., Le, Z., Wen, B., Zhang, D.Y., Liu, L.M., Lau, W.M., Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting. Sci. Rep., 6, 2016, 32764.
45. 2 /AlN(GaN) heterostructures. J. Phys. Chem. C 118 (2014), 17594–17599.
46. 2 (X = Mo and W) heterostructures. 2D Mater., 3, 2015, 034014.
47. 2 heterojunction. Phys. Rev. B, 87, 2012, 075451.
48. 2 evolution from water under visible light. Appl. Catal. B: Environ. 187 (2016), 144–153.
49. 2 -reduction performance. Appl. Catal. B: Environ. 176–177 (2015), 44–52.
50. 4 . Sep. Sci. Technol. 49 (2014), 1566–1573.