SIOC 中文
ACS
Adv search

Acta Chimica Sinica >

2020 , Vol. 78 >Issue 4: 344 - 354

DOI: https://doi.org/10.6023/A19120455

Article

Effect of Li Adsorption on Work Function Modulation of Bilayer α-Borophene: A Theoretical Study

  • Deng Yingyi ,
  • Qian Yinyin ,
  • Xie Ying ,
  • Zhang Lei ,
  • Zheng Bing ,
  • Lou Yuanqing ,
  • Yu Haitao
Expand
  • a School of Chemistry and Materials Science, Key Laboratory of Functional Inorganic Material Chemistry(Ministry of Education), Heilongjiang University, Harbin 150080, China;
    b Department of Mathematics, Heilongjiang Provincial Key Laboratory of Complex Systems Theory and Computation, Heilongjiang University, Harbin 150080, China

Received date: 2019-12-29

  Online published: 2020-03-26

Supported by

Project supported by the National Natural Science Foundation of China (Nos. 21601054, 11871198, 11801116), the University Nursing Program for Young Scholars with Creative Talents in Heilongjiang Province of China (No. UNPYSCT-2017126), and the Training Program of Innovation and Entrepreneurship for Undergraduates of Heilongjiang Province (No. 201910212073).

Fold

Abstract

As a new member of the two-dimensional nanomaterial family, borophene is regarded as a potential material platform for nanoscale electronic devices. Especially, borophene-based electrodes have potential application values in light-emitting diodes, organic light-emitting diodes, organic solar cells and field emitters. Therefore, the work function modulation (to an optimal value) of borophene is highly important to maximize the energy conversion efficiency and performance of the device. Based on the first-principles density functional theory, the effects of Li adsorption on the structure, electronic properties and work function of double-layer α-borophene (DBBP) are studied. The calculation results show that Li adsorption can effectively adjust the work function of DBBP from 4.65 eV to 1.96~4.46 eV with different Li contents. This engineering range is superior to what are reported in the literatures for Li-adsorbed monolayer BBP (modified from 4.16 eV to 2.31~3.67 eV), and double-layer graphene with intercalated Li (3.4~3.9 eV) and K (3.3~3.8 eV). The work functions of Li2(D)/DBBP (3.73 eV) and Li3(D)/DBBP (2.91 eV) are close to the commonly used electrode materials Mg and Ca, respectively, while the work function of Li4(D)/DBBP is even lower than Ca. In addition, the factors that affect the work function reduction of Lin/DBBP relative to DBBP, such as configuration, substrate deformation, binding energy, electron transfer, charge rearrangement, electrostatic potential, vacuum and Fermi level, are systematically studied. The results demonstrate that the decrease in the Lin/DBBP work function is mainly due to the change in Fermi level, while the change in vacuum level only plays a minor role. Apart from that, the deformation of the substrate does not have a positive effect on the reduction of the Lin/DBBP work function, but the electron transfer from the adsorbed atoms to the matrix (charge redistribution caused by chemical effects) is the inherent reason for the decrease in the Lin/DBBP work function. This study shows that Li adsorption is a simple and effective method to reduce the work function of DBBP. Due to its metallic character and extremely low work function, Li-adsorbed DBBP nanomaterials can be utilized as cathode materials in electronic devices.

Key words： borophene; work function; adsorption; electronic structure; binding energy

Cite this article

Deng Yingyi , Qian Yinyin , Xie Ying , Zhang Lei , Zheng Bing , Lou Yuanqing , Yu Haitao . Effect of Li Adsorption on Work Function Modulation of Bilayer α-Borophene: A Theoretical Study[J]. Acta Chimica Sinica, 2020 , 78(4) : 344 -354 . DOI: 10.6023/A19120455

References

[1] Mannix, A. J.; Zhou, X. F.; Kiraly, B.; Wood, J. D.; Alducin, D.; Myers, B. D.; Liu, X. L.; Fisher, B. L.; Santiago, U.; Guest, J. R.; Yacaman, M. J.; Ponce, A.; Oganov, A. R.; Hersam, M. C.; Guisinger, N. P. Science 2015, 350, 1513.
[2] Feng, B.; Zhang, J.; Zhong, Q.; Li, W.; Li, S.; Li, H.; Cheng, P.; Meng, S.; Chen, L.; Wu, K. Nat. Chem. 2016, 8, 563.
[3] Zhang, D.; Yuan, Z.; Zhang, G.; Tian, N.; Liu, D.; Zhang, Y. Acta Chim. Sinica 2018, 76, 537(in Chinese). (张丹丹, 袁振洲, 张国庆, 田楠, 刘丹敏, 张永哲, 化学学报, 2018, 76, 537.)
[4] Yuan, Z.; Liu, D.; Tian, N.; Zhang, G.; Zhang, Y. Acta Chim. Sinica 2016, 74, 488(in Chinese). (袁振洲, 刘丹敏, 田楠, 张国庆, 张永哲, 化学学报, 2016, 74, 488.)
[5] Han, Y.; Geng, Z.; Wang, Y.; Liang, J.; Yan, P. Acta Chim. Sinica 2009, 67, 773(in Chinese). (韩彦霞, 耿志远, 王永成, 梁俊玺, 闫盆吉, 化学学报, 2009, 67, 773.)
[6] Zhang, L.; Gao, S.; Liu, W.; Tang, R.; Shang, N.; Wang, C.; Wang, Z. Chin. J. Org. Chem. 2014, 34, 1542(in Chinese). (张丽, 高书涛, 刘伟华, 唐然肖, 商宁昭, 王春, 王志, 有机化学, 2014, 34, 1542.)
[7] Chang, Z.-W.; Meng, F.-L.; Zhong, H.-X.; Zhang, X.-B. Chin. J. Chem. 2018, 36, 287.
[8] Xu, Z.; Li, Y.; Shi, P.; Wang, B.; Huang, X. Chin. J. Org. Chem. 2013, 33, 2162(in Chinese). (徐志远, 李永军, 史萍, 王博婵, 黄晓宇, 有机化学, 2013, 33, 2162.)
[9] Galeev, T. R.; Chen, Q.; Guo, J.-C.; Bai, H.; Miao, C.-Q.; Lu, H.-G.; Sergeeva, A. P.; Li, S.-D.; Boldyrev, A. I. Phys. Chem. Chem. Phys. 2011, 13, 11575.
[10] Sun, X.; Liu, X.; Yin, J.; Yu, J.; Li, Y.; Hang, Y.; Zhou, X.; Yu, M.; Li, J.; Tai, G.; Guo, W. Adv. Funct. Mater. 2016, 27, 1603300.
[11] Zheng, B.; Yu, H.-T.; Lian, Y.-F.; Xie, Y. Chem. Phys. Lett. 2016, 648, 81.
[12] Wu, X.; Dai, J.; Zhao, Y.; Zhuo, Z.; Yang, J.; Zeng, X. C. ACS Nano 2012, 6, 7443.
[13] Mannix, A. J.; Zhang, Z.; Guisinger, N. P.; Yakobson, B. I.; Hersam, M. C. Nat. Nanotechnol. 2018, 13, 444.
[14] Zhong, Q.; Kong, L.; Gou, J.; Li, W.; Sheng, S.; Yang, S.; Cheng, P.; Li, H.; Wu, K.; Chen, L. Phys. Rev. Mater. 2017, 1, 021001.
[15] Xie, S.-Y.; Wang, Y.; Li, X.-B. Adv. Mater. 2019, 31, 1900392.
[16] Wang, Q.; Xue, M.; Zhang, Z. Acta Phys. Chim. Sin. 2019, 35, 565(in Chinese). (王琴, 薛珉敏, 张助华, 物理化学学报, 2019, 35, 565.)
[17] Zhong, Q.; Zhang, J.; Cheng, P.; Feng, B.; Li, W.; Sheng, S.; Li, H.; Meng, S.; Chen, L.; Wu, K. J. Phys.:Condens. Matter 2017, 29, 095002.
[18] Li, W.; Kong, L.; Chen, C.; Gou, J.; Sheng, S.; Zhang, W.; Li, H.; Chen, L.; Cheng, P.; Wu, K. Sci. Bull. 2018, 63, 282.
[19] Kiraly, B.; Liu, X.; Wang, L.; Zhang, Z.; Mannix, A. J.; Fisher, B. L.; Yakobson, B. I.; Hersam, M. C.; Guisinger, N. P. ACS Nano 2019, 13, 3816.
[20] Wu, R.; Drozdov, I. K.; Eltinge, S.; Zahl, P.; Ismail-Beigi, S.; Bozovic, I.; Gozar, A. Nat. Nanotechnol. 2019, 14, 44.
[21] Ranjan, P.; Sahu, T. K.; Bhushan, R.; Yamijala, S. S. R. K. C.; Late, D. J.; Kumar, P.; Vinu, A. Adv. Mater. 2019, 31, 1900353.
[22] Wang, Z.-Q.; Lu, T.-Y.; Wang, H.-Q.; Feng, Y. P.; Zheng, J.-C. Front. Phys. 2019, 14, 33403.
[23] Zhang, Z.; Yang, Y.; Gao, G.; Yakobson, B. I. Angew. Chem. Int. Ed. 2015, 54, 13022.
[24] Zhang, Z.; Mannix, A. J.; Hu, Z.; Kiraly, B.; Guisinger, N. P.; Hersam, M. C.; Yakobson, B. I. Nano Lett. 2016, 16, 6622.
[25] Penev, E. S.; Bhowmick, S.; Sadrzadeh, A.; Yakobson, B. I. Nano Lett. 2012, 12, 2441.
[26] Xiao, H.; Cao, W.; Ouyang, T.; Guo, S.; He, C.; Zhong, J. Sci. Rep. 2017, 7, 45986.
[27] Adamska, L.; Sadasiyam, S.; Foley, J. J.; Darancet, P.; Sharifzadeh, S. J. Phys. Chem. C 2018, 122, 4037.
[28] Penev, E. S.; Kutana, A.; Yakobson, B. I. Nano Lett. 2016, 16, 2522.
[29] Jiang, H. R.; Lu, Z. H.; Wu, M. C.; Ciucci, F.; Zhao, T. S. Nano Energy 2016, 23, 97.
[30] Lebon, A.; Aguilera-del-Toro, R. H.; Gallego, L. J.; Vega, A. Int. J. Hydrogen Energy 2019, 44, 1021.
[31] Shukla, V.; Warna, J.; Jena, N. K.; Grigoriev, A.; Ahuja, R. J. Phys. Chem. C 2017, 121, 26869.
[32] Singh, Y.; Back, S.; Jung, Y. Phys. Chem. Chem. Phys. 2018, 20, 21095.
[33] Chen, Y.; Yu, G.; Chen, W.; Liu, Y.; Li, G.-D.; Zhu, P.; Tao, Q.; Li, Q.; Liu, J.; Shen, X.; Li, H.; Huang, X.; Wang, D.; Asefa, T.; Zou, X. J. Am. Chem. Soc. 2017, 139, 12370.
[34] Shen, H.; Li, Y.; Sun, Q. Nanoscale 2018, 10, 11064.
[35] Rao, D.; Zhang, L.; Meng, Z.; Zhang, X.; Wang, Y.; Qiao, G.; Shen, X.; Xia, H.; Liu, J.; Lu, R. J. Mater. Chem. A 2017, 5, 2328.
[36] Leng, S.; Sun, X.; Yang, Y.; Zhang, R. Mater. Res. Express 2019, 6, 085504.
[37] Jiang, H. R.; Shyy, W.; Liu, M.; Ren, Y. X.; Zhao, T. S. J. Mater. Chem. A 2018, 6, 2107.
[38] Xu, S.-G.; Li, X.-T.; Zhao, Y.-J.; Liao, J.-H.; Xu, W.-P.; Yang, X.-B.; Xu, H. J. Am. Chem. Soc. 2017, 139, 17233.
[39] Kistanov, A. A.; Cai, Y.; Zhou, K.; Srikanth, N.; Dmitriev, S. V.; Zhang, Y.-W. Nanoscale 2018, 10, 1403.
[40] Garcia-Fuente, A.; Carrete, J.; Vega, A.; Gallego, L. J. Phys. Chem. Chem. Phys. 2017, 19, 1054.
[41] Zhou, X.-F.; Oganov, A. R.; Wang, Z.; Popov, I. A.; Boldyrev, A. I.; Wang, H.-T. Phys. Rev. B 2016, 93, 085406.
[42] Gao, M.; Li, Q.-Z.; Yan, X.-W.; Wang, J. Phys. Rev. B 2017, 95, 024505.
[43] Zhong, H.; Huang, K.; Yu, G.; Yuan, S. Phys. Rev. B 2018, 98, 054104.
[44] Li, H.; Jing, L.; Liu, W.; Lin, J.; Tay, R. Y.; Tsang, S. H.; Teo, E. H. T. ACS Nano 2018, 12, 1262.
[45] Zheng, B.; Qiao, L.; Yu, H.-T.; Wang, Q.-Y.; Xie, Y.; Qu, C.-Q. Phys. Chem. Chem. Phys. 2018, 20, 15139.
[46] Zhang, Z.; Penev, E. S.; Yakobson, B. I. Chem. Soc. Rev. 2017, 46, 6746.
[47] Kwon, K. C.; Choi, K. S.; Kim, S. Y. Adv. Funct. Mater. 2012, 22, 4724.
[48] Jia, T.; Zheng, N.; Cai, W.; Ying, L.; Huang, F. Acta Chim. Sinica 2017, 75, 808(in Chinese). (贾涛, 郑楠楠, 蔡万清, 应磊, 黄飞, 化学学报, 2017, 75, 808.)
[49] Zhang, K.; Guan, X.; Huang, F.; Cao, Y. Acta Chim. Sinica 2012, 70, 2489(in Chinese). (张凯, 管星, 黄飞, 曹镛, 化学学报, 2012, 70, 2489.)
[50] Xu, J.; Chang, Y.; Gan, L.; Ma, Y.; Zhai, T. Adv. Sci. 2015, 2, 1500023.
[51] Bezugly, V.; Kunstmann, J.; Grundkötter-Stock, B.; Frauenheim, T.; Niehaus, T.; Cuniberti, G. ACS Nano 2011, 5, 4997.
[52] Zheng, B.; Yu, H.-T.; Xie, Y.; Lian, Y.-F. ACS Appl. Mater. Interfaces 2014, 6, 19690.
[53] Kumar, P. V.; Bernardi, M.; Grossman, J. C. ACS Nano 2013, 7, 1638.
[54] He, C.; Yu, Z.; Sun, L. Z.; Zhong, J. X. J. Comput. Theor. Nanosci. 2012, 9, 16.
[55] Xie, Y.; Yu, H.; Zhang, H.; Fu, H. Phys. Chem. Chem. Phys. 2012, 14, 4391.
[56] Kwon, K. C.; Choi, K. S.; Kim, B. J.; Lee, J. L.; Kim, S. Y. J. Phys. Chem. C 2012, 116, 26586.
[57] Huang, J. H.; Fang, J. H.; Liu, C. C.; Chu, C. W. ACS Nano 2011, 5, 6262.
[58] Hao, J.-H.; Wang, Z.-J.; Wang, Y.-F.; Yin, Y.-H.; Jiang, R.; Jin, Q.-H. Solid State Sci. 2015, 50, 69.
[59] Yi, T.; Zheng, B.; Yu, H.; Xie, Y. Chem. Res. Chin. Univ. 2017, 33, 631.
[60] Zheng, B.; Xie, Y.; Deng, Y.-Y.; Wang, Z.-Q.; Lou, Y.-Q.; Qian, Y.-Y.; He, J.; Yu, H.-T. Adv. Theory Simul. 2020, 1900249.
[61] Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
[62] Grimme, S. J. Comput. Chem. 2006, 27, 1787.
[63] Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
[64] Olsen, R. A.; Kroes, G. J.; Henkelman, G.; Arnaldsson, A.; Jónsson, H. J. Chem. Phys. 2004, 121, 9776.
[65] Henkelman, G.; Jonsson, H. J. Chem. Phys. 2000, 113, 9978.
[66] Delley, B. J. Chem. Phys. 1990, 92, 508.
[67] Tang, H.; Ismail-Beigi, S. Phys. Rev. Lett. 2007, 99, 115501.
[68] Banerjee, S.; Periyasamy, G.; Pati, S. K. J. Mater. Chem. A 2014, 2, 3856.
[69] Zhang, X.; Hu, J.; Cheng, Y.; Yang, H. Y.; Yao, Y.; Yang, S. A. Nanoscale 2016, 8, 15340.
[70] Jiang, H. R.; Lu, Z. H.; Wu, M. C.; Ciucci, F.; Zhao, T. S. Nano Energy 2016, 23, 97.
[71] Jin, K. H.; Choi, S. M.; Jhi, S. H. Phys. Rev. B 2010, 82, 033414.
[72] Zhang, H. ACS Nano 2015, 9, 9451.
[73] An, H.; Liu, C.-S.; Zeng, Z. Phys. Rev. B 2011, 83, 115456.
[74] Li, Y.; Zhou, G.; Li, J.; Gu, B.-L.; Duan, W. J. Phys. Chem. C 2008, 112, 19268.
[75] Wang, Y. S.; Wang, F.; Li, M.; Xu, B.; Sun, Q.; Jia, Y. Appl. Surf. Sci. 2012, 258, 8874.
[76] Liu, F.; Shen, C.; Su, Z.; Ding, X.; Deng, S.; Chen, J.; Xu, N.; Gao, H. J. Mater. Chem. 2010, 20, 2197.
[77] Bae, G.; Cha, J.; Lee, H.; Park, W.; Park, N. Carbon 2012, 50, 851.
[78] Michaelson, H. B. J. Appl. Phys. 1977, 48, 5.
[79] Lorenzo, M.; Escher, C.; Latychevskaia, T.; Fink, H.-W. Nano Lett. 2018, 18, 3421.
[80] Wang, G.; Shen, X.; Yao, J.; Park, J. Carbon 2009, 47, 2049.
[81] Pan, D.; Wang, S.; Zhao, B.; Wu, M.; Zhang, H.; Wang, Y.; Jiao, Z. Chem. Mater. 2009, 21, 3136.
[82] Bhardwaj, T.; Antic, A.; Pavan, B.; Barone, V.; Fahlman, B. D. J. Am. Chem. Soc. 2010, 132, 12556.
[83] Fan, X.; Zheng, W. T.; Kuo, J.-L. ACS Appl. Mater. Interfaces 2012, 4, 2432.
[84] Er, S.; de Wijs, G. A.; Brocks, G. J. Phys. Chem. C 2009, 113, 18962.
[85] Peng, X.; Tang, F.; Copple, A. J. Phys.:Condens. Matter 2012, 24, 075501.
[86] Shan, B.; Cho, K. Phys. Rev. Lett. 2005, 94, 236602.
[87] Leung, T. C.; Kao, C. L.; Su, W. S.; Feng, Y. J.; Chan, C. T. Phys. Rev. B 2003, 68, 195408.
Options
Outlines

/

〈 〉