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

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

研究论文

Li吸附对双层α-硼烯功函调控作用的理论研究

  • 邓颖怡 ,
  • 钱银银 ,
  • 谢颖 ,
  • 张磊 ,
  • 郑冰 ,
  • 娄原青 ,
  • 于海涛
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  • a 黑龙江大学 化学化工与材料学院 功能无机材料化学教育部重点实验室 哈尔滨 150080;
    b 黑龙江大学 数学科学学院 黑龙江省复杂系统理论与计算重点实验室 哈尔滨 150080

收稿日期: 2019-12-29

  网络出版日期: 2020-03-26

基金资助

项目受国家自然科学基金（Nos.21601054，11871198，11801116）、黑龙江省普通高等学校青年创新人才培养计划（No.UNPYSCT-2017126）和黑龙江省大学生创新创业训练计划项目（No.201910212073）资助.

收起

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
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  • 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).

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摘要

硼烯基纳米复合体是一种极具潜力的电极材料，因此硼烯的功函调控对于最大化器件的能量转换效率及性能至关重要.本工作基于第一性原理密度泛函理论，研究了Li吸附对双层α-硼烯（DBBP）的结构、电子性质和功函的影响及影响Lin/DBBP功函变化的因素（如基底变形、电子转移、真空和费米能级）.结果表明，Li吸附可将DBBP的功函从4.65 eV调低至1.96～4.46 eV，优于文献报道的Li吸附单层BBP （从4.16 eV调至2.31～3.67 eV）、双层石墨烯中插入Li （3.4～3.9 eV）和K （3.3～3.8 eV）的功函调控效果.其中，Li2（D）/DBBP （3.73 eV）和Li3（D）/DBBP的功函（2.91 eV）分别与常用的电极材料Mg （3.68 eV）和Ca （2.90 eV）相近，Li4（D）/DBBP的功函（1.96 eV）甚至低于Ca.本研究表明Li吸附是降低DBBP功函的一种简单而有效的方法，具有金属性和低功函的Li吸附DBBP纳米材料在电子器件中的阴极材料方面具有应用价值.

关键词： 硼烯; 功函; 吸附; 电子结构; 结合能

本文引用格式

邓颖怡 , 钱银银 , 谢颖 , 张磊 , 郑冰 , 娄原青 , 于海涛 . Li吸附对双层α-硼烯功函调控作用的理论研究[J]. 化学学报, 2020 , 78(4) : 344 -354 . DOI: 10.6023/A19120455

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

参考文献

[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.
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