Citation: Xiaoyan Li, Qing Liu, Yufu Zhong, Peiyan Luo, Yanli Zeng. Theoretical Study on the Conductivity Differences between Graphene and Hexagonal Boron Nitride[J]. University Chemistry, ;2024, 39(1): 364-368. doi: 10.3866/PKU.DXHX202307033 shu

Theoretical Study on the Conductivity Differences between Graphene and Hexagonal Boron Nitride

College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China

Corresponding author: Yanli Zeng, yanlizeng@hebtu.edu.cn
Received Date: 12 July 2023

Graphene and hexagonal boron nitride (h-BN) are isoelectronic materials. Depite their similar structures, they exhibit stark differences in electrical conductivities. Graphene is an excellent conductivity, while h-BN is an insulator. Based on the quantum chemistry calculations, the electronic structures of model molecules, C₂₄H₁₂ and B₁₂N₁₂H₁₂, have been studied by the topological analysis of electron density, natural bond orbital analysis, nucleus-independent chemical shift, and magnetic induced current density analysis. The study provides theoretical explanations for the conductivity differences between graphene and h-BN. These findings can enhance students' understanding of the fundametal concepts such as isoelectronic species, localization and delocalized π bond.
- Graphene,
- Hexagonal boron nitride,
- Electrical conductivity
1. [1]
2. [2]
3. [3]
  Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jing, D.; Zhang, Y.; Dubonous, S. V.; Grigorieva, I. V.; Firsov, A. A. Science 2004, 306, 666.
4. [4]
  Geim, A. K.; Novoselov, K. S. Nat. Mater. 2007, 6, 183.
5. [5]
6. [6]
  Wang, H.; Zhao, Y.; Xie, Y.; Ma, X. J. Semiconducts 2017, 38, 031003.
7. [7]
8. [8]
9. [9]
10. [10]
  Anota, E. C.; Cocoletzi, H. H. J. Mol. Model. 2012, 18, 591.
11. [11]
  Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 16, Revision C.01; Gaussian, Inc.: Wallingford, CT, USA, 2019.
12. [12]
  Keith, T. A. AIMALL; Version 13.02.26; TK Gristmill Software: Overland Park, KS, USA, 2012.
13. [13]
  Lu, T.; Chen, F. J. Comput. Chem. 2012, 33, 580.
14. [14]
  Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92, 5397.
15. [15]
  Bader, R. F. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, UK, 1994.
16. [16]
  Matta, C. F.; Boyd, R. J. The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design; Wiley-Vch: Weinheim, Germany, 2007.
17. [17]
  Schleyer, P. R.; Manoharan, M.; Wang, Z. X.; Kiran, B.; Jiao, H. J.; Puchta, R.; Hommes, N. Org. Lett. 2001, 3, 2465.
18. [18]
  Sun, H.; An, K.; Zhu, J. Chem. Asian J. 2016, 11, 234.
19. [19]
  Geuenich, D.; Hess, K.; Köhler, F.; Herges, R. Chem. Rev. 2005, 105, 3758.
20. [20]
  Herges, R.; Geuenich, D. J. Phys. Chem. A 2001, 105, 3214.
1. [1]
  Zhihuan XU , Qing KANG , Yuzhen LONG , Qian YUAN , Cidong LIU , Xin LI , Genghuai TANG , Yuqing LIAO . Effect of graphene oxide concentration on the electrochemical properties of reduced graphene oxide/ZnS. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1329-1336. doi: 10.11862/CJIC.20230447
2. [2]
  Xiaofang DONG , Yue YANG , Shen WANG , Xiaofang HAO , Yuxia WANG , Peng CHENG . Research progress of conductive metal-organic frameworks. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 14-34. doi: 10.11862/CJIC.20240388
3. [3]
  Jie XIE , Hongnan XU , Jianfeng LIAO , Ruoyu CHEN , Lin SUN , Zhong JIN . Nitrogen-doped 3D graphene-carbon nanotube network for efficient lithium storage. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1840-1849. doi: 10.11862/CJIC.20240216
4. [4]
  Tian TIAN , Meng ZHOU , Jiale WEI , Yize LIU , Yifan MO , Yuhan YE , Wenzhi JIA , Bin HE . Ru-doped Co₃O₄/reduced graphene oxide: Preparation and electrocatalytic oxygen evolution property. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 385-394. doi: 10.11862/CJIC.20240298
5. [5]
  Yunting Shang , Yue Dai , Jianxin Zhang , Nan Zhu , Yan Su . Something about RGO (Reduced Graphene Oxide). University Chemistry, 2024, 39(9): 273-278. doi: 10.3866/PKU.DXHX202306050
6. [6]
  Zhuo WANG , Junshan ZHANG , Shaoyan YANG , Lingyan ZHOU , Yedi LI , Yuanpei LAN . Preparation and photocatalytic performance of CeO₂-reduced graphene oxide by thermal decomposition. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1708-1718. doi: 10.11862/CJIC.20240067
7. [7]
  Zhenlin Zhou , Siyuan Chen , Yi Liu , Chengguo Hu , Faqiong Zhao . A New Program of Voltammetry Experiment Teaching Based on Laser-Scribed Graphene Electrode. University Chemistry, 2024, 39(2): 358-370. doi: 10.3866/PKU.DXHX202308049
8. [8]
  Tianqi Bai , Kun Huang , Fachen Liu , Ruochen Shi , Wencai Ren , Songfeng Pei , Peng Gao , Zhongfan Liu . 石墨烯厚膜热扩散系数与微观结构的关系. Acta Physico-Chimica Sinica, 2025, 41(3): 2404024-. doi: 10.3866/PKU.WHXB202404024
9. [9]
  Jiahao Lu , Xin Ming , Yingjun Liu , Yuanyuan Hao , Peijuan Zhang , Songhan Shi , Yi Mao , Yue Yu , Shengying Cai , Zhen Xu , Chao Gao . 基于稳态电热法的石墨烯膜导热系数的精确可靠测量. Acta Physico-Chimica Sinica, 2025, 41(5): 100045-. doi: 10.1016/j.actphy.2025.100045
10. [10]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
11. [11]
  Hao BAI , Weizhi JI , Jinyan CHEN , Hongji LI , Mingji LI . Preparation of Cu₂O/Cu-vertical graphene microelectrode and detection of uric acid/electroencephalogram. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1309-1319. doi: 10.11862/CJIC.20240001
12. [12]
  Yan LIU , Jiaxin GUO , Song YANG , Shixian XU , Yanyan YANG , Zhongliang YU , Xiaogang HAO . Exclusionary recovery of phosphate anions with low concentration from wastewater using a CoNi-layered double hydroxide/graphene electronically controlled separation film. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1775-1783. doi: 10.11862/CJIC.20240043
13. [13]
  Yanhui XUE , Shaofei CHAO , Man XU , Qiong WU , Fufa WU , Sufyan Javed Muhammad . Construction of high energy density hexagonal hole MXene aqueous supercapacitor by vacancy defect control strategy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1640-1652. doi: 10.11862/CJIC.20240183
14. [14]
  Rui Gao , Ying Zhou , Yifan Hu , Siyuan Chen , Shouhong Xu , Qianfu Luo , Wenqing Zhang . Design, Synthesis and Performance Experiment of Novel Photoswitchable Hybrid Tetraarylethenes. University Chemistry, 2024, 39(5): 125-133. doi: 10.3866/PKU.DXHX202310050
15. [15]
  Limei CHEN , Mengfei ZHAO , Lin CHEN , Ding LI , Wei LI , Weiye HAN , Hongbin WANG . Preparation and performance of paraffin/alkali modified diatomite/expanded graphite composite phase change thermal storage material. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 533-543. doi: 10.11862/CJIC.20230312
16. [16]
  Zhengyu Zhou , Huiqin Yao , Youlin Wu , Teng Li , Noritatsu Tsubaki , Zhiliang Jin . Synergistic Effect of Cu-Graphdiyne/Transition Bimetallic Tungstate Formed S-Scheme Heterojunction for Enhanced Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(10): 2312010-. doi: 10.3866/PKU.WHXB202312010
17. [17]
  Tengjiao Wang , Tian Cheng , Rongjun Liu , Zeyi Wang , Yuxuan Qiao , An Wang , Peng Li . Conductive Hydrogel-based Flexible Electronic System: Innovative Experimental Design in Flexible Electronics. University Chemistry, 2024, 39(4): 286-295. doi: 10.3866/PKU.DXHX202309094
18. [18]
  Tingbo Wang , Yao Luo , Bingyan Hu , Ruiyuan Liu , Jing Miao , Huizhe Lu . Quantitative Computational Study on the Claisen Rearrangement Reaction of Allyl Phenyl Ethers: An Introduction to a Computational Chemistry Experiment. University Chemistry, 2024, 39(11): 278-285. doi: 10.12461/PKU.DXHX202403082
19. [19]
  Xiao SANG , Qi LIU , Jianping 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]
  Bao Jia , Yunzhe Ke , Shiyue Sun , Dongxue Yu , Ying Liu , Shuaishuai Ding . Innovative Experimental Teaching for the Preparation and Modification of Conductive Organic Polymer Thin Films in Undergraduate Courses. University Chemistry, 2024, 39(10): 271-282. doi: 10.12461/PKU.DXHX202404121

Get Citation

PDF

XML

Metrics

PDF Downloads(7)
Abstract views(1025)
HTML views(224)

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