| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
Prev
Next
|
|
|
First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst |
| Jia Shi(史佳), Lei Wang(王蕾)†, and Qiang Gu(顾强)‡ |
| 1 Department of Physics, University of Science and Technology Beijing, Beijing 100083, China |
|
|
|
|
Abstract Although tuning band structure of optoelectronic semiconductor-based materials by means of doping single defect is an important approach for potential photocatalysis application, C-doping or oxygen vacancy (Vo) as a single defect in ZnO still has limitations for photocatalytic activity. Meanwhile, the influence of co-existence of various defects in ZnO still lacks sufficient studies. Therefore, we investigate the photocatalytic properties of ZnOxC0.0625 (x = 0.9375, 0.875, 0.8125), confirming that the co-effect of various defects has a greater enhancement for photocatalytic activity driven by visible-light than the single defect in ZnO. To clarify the underlying mechanism of co-existence of various defects in ZnO, we perform systematically the electronic properties calculations using density functional theory. It is found that the co-effect of C-doping and Vo in ZnO can achieve a more controllable band gap than doping solely in ZnO. Moreover, the impact of the effective masses of ZnOxC0.0625 (x = 0.9375, 0.875, 0.8125) is also taken into account. In comparison with heavy Vo concentrations, the light Vo concentration (x=0.875) as the optimal component together with C-doping in ZnO, can significantly improve the visible-light absorption and benefit photocatalytic activity.
|
Received: 19 June 2020
Revised: 06 October 2020
Accepted manuscript online: 14 October 2020
|
|
PACS:
|
63.20.dk
|
(First-principles theory)
|
| |
71.20.-b
|
(Electron density of states and band structure of crystalline solids)
|
| |
61.72.uj
|
(III-V and II-VI semiconductors)
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11874038) and the State Key Laboratory of Advanced Metallurgy Foundation in China (Grant No. KF19-03). |
|
Corresponding Authors:
†Corresponding author. E-mail: leiw_phy@ustb.edu.cn ‡Corresponding author. E-mail: qgu@ustb.edu.cn
|
Cite this article:
Jia Shi(史佳), Lei Wang(王蕾), and Qiang Gu(顾强) First-principles study of the co-effect of carbon doping and oxygen vacancies in ZnO photocatalyst 2021 Chin. Phys. B 30 026301
|
1 Fujishima A and Honda K 1972 Nature 238 37
2 Pelaez M, Nolan N T, Pillai S C, Seery M K, Falaras P, Kontos A G, Dunlop P S M, Hamilton J W J, Byrne J A, O'Shea K, Entezari M H and Dionysiou D D 2012 Appl. Catal. B 125 331
3 Ajmal A, Majeed I, Malik R N, Idrissc H and Nadeem M A 2014 RSC Adv. 4 37003
4 Xu P, Xu T, Lu J, Gao S M, Hosmane N S, Huang B B, Dai Y and Wang Y B 2010 Energy Environ. Sci. 3 1128
5 Maeda K, Teramura K, Lu D L, Saito N, Inoue Y and Domen K 2006 Angew. Chem. Int. Ed. 45 7806
6 Lin Y G, Hsu Y K, Chen Y C, Chen L C, Chen S Y and Chen K H 2012 Nanoscale 4 6515
7 Wang F X, Liang L, Shi L, Liu M S and Sun J M 2014 Dalton Trans. 43 16441
8 Chen H M, Chen C K, Chang Y C, Tsai C W, Liu R S, Hu S F, Chang W S and Chen K H 2010 Angew. Chem. 122 6102
9 Cho S, Jang J W, Lee J S and Lee K H 2010 CrystEngComm 12 3929
10 Reynolds D C, Look D C, Jogai B, Litton C W, Cantwell G and Harsch W C 1999 Phys. Rev. B 60 2340
11 Liu S W, Li C, Yu J G and Xiang Q J 2011 CrystEngComm. 13 2533
12 Pan H, Yi J B, Shen L, Wu R Q, Yang J H, Lin J Y, Feng Y P, Ding J, Van L H and Yin J H 2007 Phys. Rev. Lett. 99 127201
13 Ouyang H B, Huang J F, Li C Y, Cao L Y and Fei J 2013 Mater. Lett. 111 217
14 Khan S U M, Al-Shahry M and Ingler J W B 2002 Science 297 2243
15 Jiang Z, Kong L, Alenazey F S, Qian Y D, France L, Xiao T C and Edwards P P 2013 Nanoscale 5 5396
16 Alshammari A S, Chi L N, Chen X P, Bagabas A, Kramer D, Alromaeh A and Jiang Z 2015 RSC Adv. 5 27690
17 Xiao H, Shan Y W, Zhang W Y, Huang L L, Chen L H, Ni Y H, Boury B and Wu H 2020 Carbohydr. Polym. 235 115958
18 Zong X, Sun C H, Yu H, Chen Z G, Xing Z, Ye D L, Lu G Q, Li X Y and Wang L Z 2013 J. Phys. Chem. C 117 4937
19 Reddy I N, Reddy Ch V, Shim J, Akkinepally B, Cho M, Yoo K and Kim D 2020 Catal. Today 340 277
20 Lin L, Zheng R Y, Xie J L, Zhu Y X and Xie Y C 2007 Appl. Catal. B 76 196
21 Li M, Zhang J Y, Dang W Q, Cushing S K, Guo D, Wu N Q and Yin P G 2013 Phys. Chem. Chem. Phys. 15 16220
22 Wang J P, Wang Z Y, Huang B B, Ma Y D, Liu Y Y, Qin X Y, Zhang X Y and Dai Y 2012 ACS Appl. Mater. Interfaces 4 4024
23 Paudel T R and Lambrecht W R L 2008 Phys. Rev. B 77 205202
24 Kresse G and Furthm\"uller J 1996 Phys. Rev. B 54 11169
25 Blöchl P E 1994 Phys. Rev. B 50 17953
26 Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
27 Desgreniers S 1998 Phys. Rev. B 58 14102
28 Decremps F, Datchi F, Saitta A M and Polian A 2003 Phys. Rev. B 68 104101
29 Kohn W and Sham L J1965 Phys. Rev. 140 A1133
30 Wròbel J, Kurzyd\lowski K J, Hummer K, Kresse G and Piechota J 2009 Phys. Rev. B 80 155124
31 Lany S and Zunger A 2010 Phys. Rev. B 81 113201
32 Erhart P, Albe K and Klein A 2006 Phys. Rev. B 73 205203
33 Ma X G, Wu Y, Lv Y H and Zhu Y F 2013 J. Phys. Chem. C 117 26029
34 Xua Z C, Hou Q Y, Guo F, Jia X F, Li C and Li W L 2018 Curr. Appl. Phys. 18 1465
35 Janotti A and Walle C G V 2007 Phys. Rev. B 76 165202
36 Göpel W, Pollmann J, Ivanov I and Reihl B 1982 Phys. Rev. B 26 3144
37 Bechambi O, Sayadi S and Najjar W 2015 J. Ind. Eng. Chem. 32 201 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
