Citation: RUAN Lin-Wei, ZHU Yu-Jun, QIU Ling-Guang, LU Yu-Xiang. First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S₈[J]. Acta Physico-Chimica Sinica, ;2014, 30(5): 845-854. doi: 10.3866/PKU.WHXB201402251 shu

First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S₈

1.
1 College of Chemistry and Chemical Engineering, Anhui University, Hefei 230601, P. R. China;
2 Department of Chemistry, East China University of Science and Technology, Shanghai 200237, P. R. China

Received Date: 30 December 2013
Available Online: 25 February 2014
Fund Project:

In this study, we performed a first-principles investigation of the rules verning changes in the electronic structure, band structure, optical properties, elastic properties, and anisotropy of an α-S₈ photocatalyst after carbon doping. It was shown that the bond length decreased, and the bond overlap population and charge density increased, with the formation of new C―S bonds, after doping. This indicated that the new bonds had enhanced covalence. The energy band gap of the doped structure was 2.64 eV, which is 0.15 eV lower than that of pure α-S₈, showing that doping increased the conductivity of α-S₈. The optical absorption spectrum of the doped system was extended to 650 nm, showing that the light absorption efficiency of α-S₈ was greatly enhanced. Calculations of the elastic properties showed that the mechanical capacity of carbon-doped α-S₈ decreased, but it remained brittle. The doped material had higher anisotropy.
- α-S₈,
- Doping,
- Castep,
- Optical property,
- Elastic property
1. [1]
  
  (1) Wang, X. C.; Maeda, K.; Thomas, A.; Takanabe, K.; Xin, G.; Carlsson, J. M.; Domen, K.; Antonietti, M. Nat. Mater. 2009, 8, 76. doi: 10.1038/nmat2317
2. [2]
  (2) Xiang, Q. J.; Yu, J. G.; Jaroniec, M. J. Phys. Chem. C 2011, 115, 7355. doi: 10.1021/jp200953k
3. [3]
  (3) Zhu, J. J.; Wei, Y. C.; Chen, W. K.; Zhao, Z.; Thomas, A. Chem. Commun. 2010, 46, 6965. doi: 10.1039/c0cc01432j
4. [4]
  (4) Kumar, B. V.; Naik, H. B.; Girija, D. J. Chem. Sci. 2011, 123, 615. doi: 10.1007/s12039-011-0133-0
5. [5]
  (5) Zou, Z. G.; Ye, J. H.; Sayama, K.; Arakawa, H. Nature 2001, 414, 625. doi: 10.1038/414625a
6. [6]
  (6) Fujishima, A.; Honda, K. Nature 1972, 238, 37. doi: 10.1038/238037a0
7. [7]
  (7) Zhang, A. P.; Zhang, J. Z. Acta Phys. -Chim. Sin. 2010, 26, 1337. [张爱平, 张进治. 物理化学学报, 2010, 26, 1337.] doi: 10.3866/PKU.WHXB20100533
8. [8]
  (8) Wang, C. Y.; Zhang, H.; Li, F.; Zhu, L. Y. Environ. Sci. Technol. 2010, 44, 6843. doi: 10.1021/es101890w
9. [9]
  (9) Ying, H.; Wang, Z. Y.; Guo, Z. D.; Shi, Z. J.; Yang, S. F. Acta Phys. -Chim. Sin. 2011, 27, 1482. [应红, 王志永, 郭振铎, 施祖进, 杨上峰. 物理化学学报, 2011, 27, 1482.] doi: 10.3866/PKU.WHXB20110630
10. [10]
  (10) Ouyang, S.; Li, Z. S.; Ouyang, Z.; Yu, T.; Ye, J. H.; Zou, Z. G. J. Phys. Chem. C 2008, 112, 3134. doi: 10.1021/jp077127w
11. [11]
  (11) Long, B. H.; Huang, J. H.; Wang, X. C. Prog. Nat. Sci: Mater. Int. 2012, 22, 644. doi: 10.1016/j.pnsc.2012.11.007
12. [12]
  (12) Ma, X. G.; Lv, Y. H.; Liu, Y. F.; Zhang, R. Q.; Zhu, Y. F. J. Phys. Chem. C 2012, 116, 23485. doi: 10.1021/jp308334x
13. [13]
  (13) Liu, G.; Niu, P.; Cheng, H. M. J. Am. Chem. Soc. 2012, 134, 9070. doi: 10.1021/ja302897b
14. [14]
  (14) Wang, W. J.; Yu, J. C.; Xia, D. H.; Wong, P. K.; Li, Y. C. Environ. Sci. Technol. 2013, 47, 8724.
15. [15]
  (15) Ding, G. D.; Wang, W. T.; Jiang, T.; Han, B. X.; Fan, H. L.; Yang, G. Y. ChemCatChem 2013, 5, 192. doi: 10.1002/cctc.201200502
16. [16]
  (16) Dong, G. H.; Zhao, K.; Zhang, L. Z. Chem. Commun. 2012, 48, 6178. doi: 10.1039/c2cc32181e
17. [17]
  (17) Yue, B.; Li, Q. Y.; Iwai, H.; Kako, T.; Ye, J. H. Sci. Technol. Adv. Mater. 2011, 12 (3), 7.
18. [18]
  (18) Íñiguez, J.; Yildirim, T.; Udovic, T. J.; Sulic, M.; Jensen, C. M. Phys. Rev. B 2004, 70 (6), 4.
19. [19]
  (19) Li, Y. L.; Zhao, X.; Fan, W. L. J. Phys. Chem. C 2011, 115, 3552. doi: 10.1021/jp1098816
20. [20]
  (20) Yang, N.; Li, G. Q.; Wang, W. L.; Yang, X. L.; Zhang, W. F. J. Phys. Chem. Solids 2011, 72, 1319. doi: 10.1016/j.jpcs.2011.07.028
21. [21]
  (21) Ceperley, D. M.; Alder, B. J. Phys. Rev. Lett. 1980, 45, 566. doi: 10.1103/PhysRevLett.45.566
22. [22]
  (22) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
23. [23]
  (23) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
24. [24]
  (24) Fischer, T. H.; Almlof, J. J. Phys. Chem. 1992, 96, 9768. doi: 10.1021/j100203a036
25. [25]
  (25) Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condes. Matter 2002, 14, 2717. doi: 10.1088/0953-8984/14/11/301
26. [26]
  (26) Li, Q. K.; Wang, B.; Woo, C. H.; Wang, H.; Wang, R. J. Phys. Chem. Solids 2007, 68, 1336. doi: 10.1016/j.jpcs.2007.02.035
27. [27]
  (27) Molina, B.; Sansores, L. E. Mod. Phys. Lett. B 1999, 13, 193. doi: 10.1142/S0217984999000269
28. [28]
  (28) Arroyoy de Dompablo, M. E.; Biskup, N.; Gallardo-Amores, J. M.; Moran, E.; Ehrenberg, H.; Amador, U. Chem. Mater. 2010, 22, 994. doi: 10.1021/cm9018869
29. [29]
  (29) Besancüon, K.; Laurenczy, G.; Lumini, T.; Roulet, R.; Bruyndonckx, R.; Daul, C. Inorg. Chem. 1998, 37, 5634. doi: 10.1021/ic9804162
30. [30]
  (30) Xiao, H.; Tahir-Kheli, J.; ddard, W. A. J. Phys. Chem. Lett. 2011, 2, 212. doi: 10.1021/jz101565j
31. [31]
  (31) Xu, Y.; Gao, S. P. Int. J. Hydrog. Energy 2012, 37, 11072. doi: 10.1016/j.ijhydene.2012.04.138
32. [32]
  (32) Saha, S.; Sinha, T. P.; Mookerjee, A. Phys. Rev. B 2000, 62, 8828. doi: 10.1103/PhysRevB.62.8828
33. [33]
  (33) O′Donnell, M.; Jaynes, E. T.; Miller, J. G. J. Acoust. Soc. Am. 1981, 69, 696. doi: 10.1121/1.385566
34. [34]
  (34) Yan, S. C.; Li, Z. S.; Zou, Z. G. Langmuir 2009, 25, 10397. doi: 10.1021/la900923z
35. [35]
  (35) Wang, Y.; Di, Y.; Antonietti, M.; Li, H. R.; Chen, X. F.; Wang, X. C. Chem. Mater. 2010, 22, 5119. doi: 10.1021/cm1019102
36. [36]
  (36) Zheng, Y.; Liu, J.; Liang, J.; Jaroniec, M.; Qiao, S. Z. Energy Environ. Sci. 2012, 5, 6717. doi: 10.1039/c2ee03479d
37. [37]
  (37) Niu, P.; Liu, G.; Cheng, H. M. J. Phys. Chem. C 2012, 116, 11013. doi: 10.1021/jp301026y
38. [38]
  (38) Tian, Y. L.; Chang, B. B.; Lu, J. L.; Fu, J.; Xi, F. N.; Dong, X. P. ACS Appl. Mater. Interfaces 2013, 5, 7079. doi: 10.1021/am4013819
39. [39]
  (39) Hu, Y. F.; Li, Y. X.; Peng, S. Q.; Lü, G. X.; Li, S. B. Acta Phys. -Chim. Sin. 2008, 24, 2071. [胡元方, 李越湘, 彭绍琴, 吕功煊, 李树本. 物理化学学报, 2008, 24, 2071.] doi: 10.3866/PKU.WHXB20081123
40. [40]
  (40) Mahmood, T.; Cao, C. B.; Butt, F. K.; Jin, H. B.; Usman, Z.; Khan, W. S.; Ali, Z.; Tahir, M.; Idrees, F.; Ahmed, M. Physica B 2012, 407, 4495. doi: 10.1016/j.physb.2012.08.006
41. [41]
  (41) Ding, Y. C. Physica B 2012, 407, 2282. doi: 10.1016/j.physb.2012.03.015
42. [42]
  (42) Jiang, C.; Srinivasan, S. C. Nature 2013, 496, 339. doi: 10.1038/nature12008
43. [43]
  (43) Liu, M.; Lv, Z. L.; Cheng, Y.; Ji, G. F.; ng, M. Comput. Mater. Sci. 2013, 79, 811. doi: 10.1016/j.commatsci.2013.07.024
44. [44]
  (44) Zhang, X. D.; Ying, C. H.; Shi, G. M.; Li, Z. J.; Shi, H. F. Comput. Mater. Sci. 2013, 79, 903. doi: 10.1016/j.commatsci.2013.07.023
45. [45]
  (45) Nye, J. F. Physical Properties of Crystals: Their Representation by Tensors and Matrices; Oxford University Press: Oxford, 1985.
46. [46]
  (46) Reuss, A. Z. Angew. Math. Mech 1929, 9, 49.
47. [47]
  (47) Watt, J. P. J. Appl. Phys. 1979, 50, 6290. doi: 10.1063/1.325768
48. [48]
  (48) Manyali, G. S.; Warmbier, R.; Quandt, A.; Lowther, J. E. Comput. Mater. Sci. 2013, 69, 299. doi: 10.1016/j.commatsci.2012.11.039
49. [49]
  (49) Bosak, A.; Krisch, M.; Mohr, M.; Maultzsch, J.; Thomsen, C. Phys. Rev. B 2007, 75, 153408.
50. [50]
  (50) Haines, J.; Léger, J. M.; Bocquillon, G. Annu. Rev. Mater. Res. 2001, 31, 1. doi: 10.1146/annurev.matsci.31.1.1
51. [51]
  (51) Pugh, S. F. Philosophical Magazine Series 7 1954, 45, 823.
52. [52]
  (52) Tvergaard, V.; Hutchinson, J.W. J. Am. Ceram. Soc. 1988, 71, 157. doi: 10.1111/jace.1988.71.issue-3
53. [53]
  (53) Ranganathan, S. I.; Ostoja-Starzewski, M. Phys. Rev. B 2008, 101 (5), 4.
54. [54]
  (54) Ravindran, B.; Fast, L.; Korzhavyi, P. A.; Johansson, B.; Wills, J.; Eriksson, O. J. Appl. Phys. 1998, 84, 4891. doi: 10.1063/1.368733
1. [1]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
2. [2]
  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
3. [3]
  Shu'e Song , Xiaokui Wang , Yongmei Liu , Wanchun Zhu , Hong Yuan , Fuping Tian , Yunshan Bai , Yunchao Li , Li Wang , Zhongyun Wu , Yuan Chun , Jianrong Zhang , Shuyong Zhang . Suggestions on Operating Specifications of Physical Chemistry Experiment: Measurement of Viscosity, Density and Optical Properties. University Chemistry, 2025, 40(5): 148-156. doi: 10.12461/PKU.DXHX202503026
4. [4]
  Qilin YU , Yifei XU , Pengjun ZHANG , Shuwei HAO , Chongqiang ZHU , Chunhui YANG . Effect of regulating K⁺/Na⁺ ratio on the structure and optical properties of double perovskite Cs₂NaBiCl₆: Mn²⁺. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1058-1067. doi: 10.11862/CJIC.20240418
5. [5]
  Wenlong LI , Xinyu JIA , Jie LING , Mengdan MA , Anning ZHOU . Photothermal catalytic CO₂ hydrogenation over a Mg-doped In₂O_3-x catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 919-929. doi: 10.11862/CJIC.20230421
6. [6]
  Jianqiao ZHANG , Yang LIU , Yan HE , Yaling ZHOU , Fan YANG , Shihui CHENG , Bin XIA , Zhong WANG , Shijian CHEN . Ni-doped WP₂ nanowire self-standingelectrode: Preparation and alkaline electrocatalytic hydrogen evolution property. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1610-1616. doi: 10.11862/CJIC.20240444
7. [7]
  Fan JIA , Wenbao XU , Fangbin LIU , Haihua ZHANG , Hongbing FU . Synthesis and electroluminescence properties of Mn²⁺ doped quasi-two-dimensional perovskites (PEA)₂Pb_yMn_1-yBr₄. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1114-1122. doi: 10.11862/CJIC.20230473
8. [8]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Construction of Electron Bridge and Activation of MoS₂ Inert Basal Planes by Ni Doping for Enhancing Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-0. doi: 10.3866/PKU.WHXB202406024
9. [9]
  Li Jiang , Changzheng Chen , Yang Su , Hao Song , Yanmao Dong , Yan Yuan , Li Li . Electrochemical Synthesis of Polyaniline and Its Anticorrosive Application: Improvement and Innovative Design of the “Chemical Synthesis of Polyaniline” Experiment. University Chemistry, 2024, 39(3): 336-344. doi: 10.3866/PKU.DXHX202309002
10. [10]
  Pingping LU , Shuguang ZHANG , Peipei ZHANG , Aiyun NI . Preparation of zinc sulfate open frameworks based probe materials and detection of Pb²⁺ and Fe³⁺ ions. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 959-968. doi: 10.11862/CJIC.20240411
11. [11]
  Xin Han , Zhihao Cheng , Jinfeng Zhang , Jie Liu , Cheng Zhong , Wenbin Hu . Design of Amorphous High-Entropy FeCoCrMnBS (Oxy) Hydroxides for Boosting Oxygen Evolution Reaction. Acta Physico-Chimica Sinica, 2025, 41(4): 2404023-0. doi: 10.3866/PKU.WHXB202404023
12. [12]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
13. [13]
  Yujie WANG , Laobang WANG , Zheng ZHANG , Qi LIU , Jianping LANG . Construction of W/Cu/S cluster-based supramolecular compounds via alkynyl/sulfur cycloaddition and their third-order nonlinear optical properties. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 2069-2077. doi: 10.11862/CJIC.20250129
14. [14]
  Dongheng WANG , Si LI , Shuangquan ZANG . Construction of chiral alkynyl silver chains and modulation of chiral optical properties. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 131-140. doi: 10.11862/CJIC.20240379
15. [15]
  Xiaohang JIN , Qi LIU , Jianping LANG . Room‑temperature solid‑state synthesis, structure, and third‑order nonlinear optical properties of phosphine‑ligand‑protected silver thiolate clusters. Chinese Journal of Inorganic Chemistry, 2025, 41(8): 1505-1512. doi: 10.11862/CJIC.20250125
16. [16]
  Laiying Zhang , Yinghuan Wu , Yazi Yu , Yecheng Xu , Haojie Zhang , Weitai Wu . Innovation and Practice of Polymer Chemistry Experiment Teaching for Non-Polymer Major Students of Chemistry: Taking the Synthesis, Solution Property, Optical Performance and Application of Thermo-Sensitive Polymers as an Example. University Chemistry, 2024, 39(4): 213-220. doi: 10.3866/PKU.DXHX202310126
17. [17]
  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
18. [18]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
19. [19]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
20. [20]
  Xuan Zhou , Yi Fan , Zhuoqi Jiang , Zhipeng Li , Guowen Yuan , Laiying Zhang , Xu Hou . Liquid Gating Mechanism and Basic Properties Characterization: a New Experimental Design for Interface and Surface Properties in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 113-120. doi: 10.12461/PKU.DXHX202407111

Get Citation

PDF

XML

Metrics

PDF Downloads(643)
Abstract views(956)
HTML views(17)

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 Optical and Elastic Properties of Carbon-Doped α-S8

Metrics

通讯作者: 陈斌, bchen63@163.com

First-Principles Calculations of Optical and Elastic Properties of Carbon-Doped α-S₈