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

  • 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.

  • 加载中
    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


  • 加载中
    1. [1]

      Peng ZHOUXiao CAIQingxiang MAXu 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

    2. [2]

      Wenlong LIXinyu JIAJie LINGMengdan MAAnning ZHOU . Photothermal catalytic CO2 hydrogenation over a Mg-doped In2O3-x catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 919-929. doi: 10.11862/CJIC.20230421

    3. [3]

      Fan JIAWenbao XUFangbin LIUHaihua ZHANGHongbing FU . Synthesis and electroluminescence properties of Mn2+ doped quasi-two-dimensional perovskites (PEA)2PbyMn1-yBr4. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1114-1122. doi: 10.11862/CJIC.20230473

    4. [4]

      Qin Hu Liuyun Chen Xinling Xie Zuzeng Qin Hongbing Ji Tongming Su . Ni掺杂构建电子桥及激活MoS2惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024

    5. [5]

      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

    6. [6]

      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): 100033-. doi: 10.3866/PKU.WHXB202404023

    7. [7]

      Zhiwen HUANGQi LIUJianping 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

    8. [8]

      Dongheng WANGSi LIShuangquan 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

    9. [9]

      Shenhao QIUQingquan XIAOHuazhu TANGQuan 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

    10. [10]

      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

    11. [11]

      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

    12. [12]

      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

    13. [13]

      Wei Li Ze Chang Meihui Yu Ying Zhang . Curriculum Ideological and Political Design of Piezoelectricity Measurement Experiments of Coordination Compounds. University Chemistry, 2024, 39(2): 77-82. doi: 10.3866/PKU.DXHX202308004

    14. [14]

      Feiya Cao Qixin Wang Pu Li Zhirong Xing Ziyu Song Heng Zhang Zhibin Zhou Wenfang Feng . Magnesium-Ion Conducting Electrolyte Based on Grignard Reaction: Synthesis and Properties. University Chemistry, 2024, 39(3): 359-368. doi: 10.3866/PKU.DXHX202308094

    15. [15]

      Tianyun Chen Ruilin Xiao Xinsheng Gu Yunyi Shao Qiujun Lu . Synthesis, Crystal Structure, and Mechanoluminescence Properties of Lanthanide-Based Organometallic Complexes. University Chemistry, 2024, 39(5): 363-370. doi: 10.3866/PKU.DXHX202312017

    16. [16]

      Qingyang Cui Feng Yu Zirun Wang Bangkun Jin Wanqun Hu Wan Li . From Jelly to Soft Matter: Preparation and Properties-Exploring of Different Kinds of Hydrogels. University Chemistry, 2024, 39(9): 338-348. doi: 10.3866/PKU.DXHX202309046

    17. [17]

      Chen LUQinlong HONGHaixia ZHANGJian ZHANG . Syntheses, structures, and properties of copper-iodine cluster-based boron imidazolate framework materials. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 149-154. doi: 10.11862/CJIC.20240407

    18. [18]

      Jingwen Wang Minghao Wu Xing Zuo Yaofeng Yuan Yahao Wang Xiaoshun Zhou Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023

    19. [19]

      Xiao SANGQi LIUJianping LANG . Synthesis, structure, and fluorescence properties of Zn(Ⅱ) coordination polymers containing tetra-alkenylpyridine ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2124-2132. doi: 10.11862/CJIC.20240158

    20. [20]

      Wenjie SHIFan LUMengwei CHENJin WANGYingfeng HAN . Synthesis and host-guest properties of imidazolium-functionalized zirconium metal-organic cage. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 105-113. doi: 10.11862/CJIC.20240360

Metrics
  • PDF Downloads(643)
  • Abstract views(833)
  • HTML views(9)

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

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address:Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return