Citation: Haiyu Zhu, Zhuoqun Wen, Wen Xiong, Xingzhan Wei, Zhi Wang. 二维半金属/硅异质结中肖特基势垒高度的准确高效预测[J]. Acta Physico-Chimica Sinica, ;2025, 41(7): 100078. doi: 10.1016/j.actphy.2025.100078 shu

二维半金属/硅异质结中肖特基势垒高度的准确高效预测

Haiyu Zhu ^{1, 2} ,
Zhuoqun Wen ^{2, 3, 4} ,
Wen Xiong ^{3, 4,,} ,
Xingzhan Wei ^{2, 3, 4,,} ,
Zhi Wang ^5,,

1.
School of Optoelectronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China
2.
Chongqing School, University of Chinese Academy of Sciences, Chongqing 400714, China
3.
Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China
4.
University of Chinese Academy of Sciences, Beijing 100049, China
5.
State Key Laboratory of Semiconductor Physics and Chip Technologies, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

Corresponding author: Wen Xiong, xiongwen@cigit.ac.cn Xingzhan Wei, weixingzhan@cigit.ac.cn Zhi Wang, wangzhi@semi.ac.cn
Received Date: 17 January 2025
Revised Date: 2 March 2025
Accepted Date: 4 March 2025

Fund Project: the National Natural Science Foundation of China 12174380the National Natural Science Foundation of China 11904359the National Natural Science Foundation of China 62074021the Natural Science Foundation of Chongqing, China CSTB2023NSCQ-LZX0087the Natural Science Foundation Project of CQ CSTC, China cstc2020jcyj-msxmX0822

肖特基势垒高度(SBH)的准确预测对优化半金属/半导体异质结器件的性能至关重要。目前，二维半金属/半导体异质结构已在实验上得到广泛研究。然而，基于第一性原理的SBH预测通常需要在包含超过10³个原子的超胞中求解从头算哈密顿量。计算复杂度的增加不仅导致效率极低，还限制了异质结器件的设计和优化。本研究采用密度泛函理论结合核心能级对准方法，将过渡金属二碲化物半金属/硅异质结的超胞尺寸减少了一个数量级，计算得到的SBH与实验结果一致。进一步研究了多种二维半金属化合物，结果表明候选材料的空穴SBH均低于电子SBH，此外，厚度效应在三到五层后变得可以忽略不计。本研究为复杂异质结构中SBH计算提供一种高效的计算框架，能够为高性能二维半金属异质结器件的优化设计提供理论依据。
- Schottky barrier height,
- Semimetal/silicon heterostructure,
- Core-level energy alignment method,
- First principles,
- Lattice mismatch
1. [1]
  Chang, C. C.; Sharma, Y. D.; Kim, Y. S.; Bur, J. A.; Shenoi, R. V.; Krishna, S.; Huang, D.; Lin, S. Y. Nano. Lett. 2010, 10, 1704. doi: 10.1021/nl100081j doi: 10.1021/nl100081j
2. [2]
  Tan, C. L.; Mohseni, H. Nanophotonics 2018, 7, 169. doi: 10.1515/nanoph-2017-0061 doi: 10.1515/nanoph-2017-0061
3. [3]
  Tyagi, D.; Wang, H.; Huang, W.; Hu, L.; Tang, Y.; Guo, Z.; Ouyang, Z.; Zhang, H. Nanoscale 2020, 12, 3535. doi: 10.1039/c9nr10178k doi: 10.1039/c9nr10178k
4. [4]
  Liu, C. Y.; Guo, J. S.; Yu, L. W.; Li, J.; Zhang, M.; Li, H.; Shi, Y. C.; Dai, D. X. Light Sci. Appl. 2021, 10, 123. doi: 10.1038/s41377-021-00551-4 doi: 10.1038/s41377-021-00551-4
5. [5]
  Zhang, K. X.; Zhang, L. B.; Han, L.; Wang, L.; Chen, Z. Q. Z.; Xing, H. Z.; Chen, X. S. Nano Ex. 2021, 2, 012001. doi: 10.1088/2632-959X/abd45b doi: 10.1088/2632-959X/abd45b
6. [6]
  Long, M. S.; Wang, P.; Fang, H. H.; Hu, W. D. Adv. Funct. Mater. 2018, 29, 1803807. doi: 10.1002/adfm.201803807 doi: 10.1002/adfm.201803807
7. [7]
  Zha, J. J.; Luo, M. C.; Ye, M.; Ahmed, T.; Yu, X. C.; Lien, D. H.; He, Q. Y.; Lei, D. Y.; Ho, J. C.; Bullock, J.; et al. Adv. Funct. Mater. 2021, 32, 2111970. doi: 10.1002/adfm.202111970 doi: 10.1002/adfm.202111970
8. [8]
  Jiang, H.; Wang, M.; Fu, J.; Li, Z.; Shaikh, M. S.; Li, Y.; Nie, C.; Sun, F.; Tang, L.; Yang, J.; et al. ACS Nano 2022, 16, 12777. doi: 10.1021/acsnano.2c04704 doi: 10.1021/acsnano.2c04704
9. [9]
  Jiang, H.; Wei, J.; Sun, F.; Nie, C.; Fu, J.; Shi, H.; Sun, J.; Wei, X.; Qiu, C. W. ACS Nano 2022, 16, 4458. doi: 10.1021/acsnano.1c10795 doi: 10.1021/acsnano.1c10795
10. [10]
  Fu, J.; Guo, Z.; Nie, C.; Sun, F.; Li, G.; Feng, S.; Wei, X. Innovation 2024, 5, 100600. doi: 10.1016/j.xinn.2024.100600 doi: 10.1016/j.xinn.2024.100600
11. [11]
  Xie, C.; Zeng, L.; Zhang, Z.; Tsang, Y. H.; Luo, L.; Lee, J. H. Nanoscale 2018, 10, 15285. doi: 10.1039/c8nr04004d doi: 10.1039/c8nr04004d
12. [12]
  Wu, Y.; Nie, C.; Sun, F.; Jiang, X.; Zhang, X.; Fu, J.; Peng, Y.; Wei, X. ACS Appl. Mater. Interfaces 2024, 16, 22632. doi: 10.1021/acsami.4c00827 doi: 10.1021/acsami.4c00827
13. [13]
  Chen, B.; Xu, S.; Cheng, R.; Zhao, Y. IEEE Electron Device Lett. 2019, 40, 632. doi: 10.1109/led.2019.2897817 doi: 10.1109/led.2019.2897817
14. [14]
  Huang, Z. W.; Yu, C. Y.; Chang, A. L.; Zhao, Y. M.; Huang, W.; Chen, S. Y.; Li, C. J. Mater. Sci. 2020, 55, 8630. doi: 10.1007/s10853-020-04625-3 doi: 10.1007/s10853-020-04625-3
15. [15]
  Tersoff, J. Phys. Rev. B 1984, 30, 4874. doi: 10.1103/PhysRevB.30.4874 doi: 10.1103/PhysRevB.30.4874
16. [16]
  Tersoff, J. Phys. Rev. B 1985, 32, 6968. doi: 10.1103/physrevb.32.6968 doi: 10.1103/physrevb.32.6968
17. [17]
  Chiappe, D.; Scalise, E.; Cinquanta, E.; Grazianetti, C.; Van den Broek, B.; Fanciulli, M.; Houssa, M.; Molle, A. Adv. Mater. 2014, 26, 2096. doi: 10.1002/adma.201304783 doi: 10.1002/adma.201304783
18. [18]
  Van, B. R.; Yao, Q.; Banerjee, S.; Cakir, D.; Oncel, N.; Zandvliet, H. J. W. Beilstein J. Nanotechnol 2017, 8, 1952. doi: 10.3762/bjnano.8.196 doi: 10.3762/bjnano.8.196
19. [19]
  Zhou, S. R.; Wen, S. F.; Fan, H. D.; Wei, Y. Y.; Yin, Y.; Lan, C. Y.; Li, C.; Liu, Y. ACS Photonics 2024, 11, 1810. doi: 10.1021/acsphotonics.4c00331 doi: 10.1021/acsphotonics.4c00331
20. [20]
  Choi, H.; Min, K. A.; Cha, J.; Hong, S. Phys. Chem. Chem. Phys. 2018, 20, 25240. doi: 10.1039/c8cp05201h doi: 10.1039/c8cp05201h
21. [21]
  Fang, P. X. W.; Nihtianov, S.; Sberna, P.; De Wijs, G. A.; Fang, C. M. J. Phys. Commun. 2022, 6, 085010. doi: 10.1088/2399-6528/ac8854 doi: 10.1088/2399-6528/ac8854
22. [22]
  Mott, N. F. Proc. R. Soc. (London) A 1939, 171, 27. doi: 10.1098/rspa.1939.0051 doi: 10.1098/rspa.1939.0051
23. [23]
  Schottky, W. Z. Phys. 1939, 113, 367. doi: 10.1007/BF01340116 doi: 10.1007/BF01340116
24. [24]
  Bardeen, J. Phys. Rev. 1947, 71, 717. doi: 10.1103/PhysRev.71.717 doi: 10.1103/PhysRev.71.717
25. [25]
  Skachkov, D.; Liu, S. L.; Wang, Y.; Zhang, X. G.; Cheng H. P. Phys. Rev. B 2021, 104, 045429. doi: 10.1103/PhysRevB.104.045429 doi: 10.1103/PhysRevB.104.045429
26. [26]
  Nangoi, J. K.; Palmstrom, C. J.; Van de Walle, C. G. Phys. Rev. B 2024, 110, 035302. doi: 10.1103/PhysRevB.110.035302 doi: 10.1103/PhysRevB.110.035302
27. [27]
  Chin, K. K.; Cao, R.; Kendelewicz, T.; Miyano, K.; Williams, M. D.; Doniach, S.; Lindau, I.; Spicer, W. E. MRS Online Proc. Libr. 1986, 77, 297. doi: 10.1557/PROC-77-297 doi: 10.1557/PROC-77-297
28. [28]
  Kim, H.; Kumar, M. D.; Kim, J. Sensor Actuat A-phys 2015, 233, 290. doi: 10.1016/j.sna.2015.07.026 doi: 10.1016/j.sna.2015.07.026
29. [29]
  Taffelli, A.; Dirè, S.; Quaranta, A.; Pancheri, L. Sensors 2021, 21, 2758. doi: 10.3390/s21082758 doi: 10.3390/s21082758
30. [30]
  Wei, S. H.; Alex, Z. Appl. Phys. Lett. 1998, 72, 2011. doi: 10.1063/1.121249 doi: 10.1063/1.121249
31. [31]
  Li, Y. H.; Walsh, A.; Chen, S. Y.; Yin, W. J.; Yang, J. H.; Li, J. B.; Da Silva, J. L. F.; Gong X. G.; Wei, S. H. Appl. Phys. Lett. 2009, 94, 212109. doi: 10.1063/1.3143626 doi: 10.1063/1.3143626
32. [32]
  Lang, L.; Zhang, Y. Y.; Xu, P.; Chen, S. Y.; Xiang, H. J.; Gong, X. G. Phys. Rev. B 2015, 92, 075102. doi: 10.1103/PhysRevB.92.075102 doi: 10.1103/PhysRevB.92.075102
33. [33]
  Hu, Y. Y; Qiu, C.; Shen, T.; Yang, K. K.; Deng, H. X. J. Semicond. 2021, 42, 112102. doi: 10.1088/1674-4926/42/11/112102 doi: 10.1088/1674-4926/42/11/112102
34. [34]
  Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15. doi: 10.1016/0927-0256(96)00008-0 doi: 10.1016/0927-0256(96)00008-0
35. [35]
  Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/PhysRevB.54.11169 doi: 10.1103/PhysRevB.54.11169
36. [36]
  Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758. doi: 10.1103/PhysRevB.59.1758 doi: 10.1103/PhysRevB.59.1758
37. [37]
  Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865 doi: 10.1103/PhysRevLett.77.3865
38. [38]
  Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207. doi: 10.1063/1.1564060 doi: 10.1063/1.1564060
39. [39]
  Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2006, 124, 219906. doi: 10.1063/1.2204597 doi: 10.1063/1.2204597
40. [40]
  Leendertz, C.; Mingirulli, N.; Schulze, T. F.; Kleider, J. P.; Rech, B.; Korte, L. Appl. Phys. Lett. 2011, 98, 2002108. doi: 10.1063/1.3590254 doi: 10.1063/1.3590254
41. [41]
  Zeng, L. H.; Wu, D.; Jie, J. S.; Ren, X. Y.; Hu, X.; Lau, S. P.; Chai, Y.; Tsang, Y. H. Adv. Mater. 2020, 32, 2004412. doi: 10.1002/adma.202004412 doi: 10.1002/adma.202004412
42. [42]
  Wei, S. H.; Zunger, A. Phys. Rev. B 1999, 60, 5404. doi: 10.1103/PhysRevB.60.5404 doi: 10.1103/PhysRevB.60.5404
43. [43]
  Li, Y. H.; Gong X. G.; Wei, S. H. Appl. Phys. Lett. 2006, 88, 042104. doi: 10.1063/1.2168254 doi: 10.1063/1.2168254
44. [44]
  Zhang, L.; Zhu, X. D.; Ling, L. S.; Zhang, C. J.; Pi, L.; Zhang, Y. H. Philos. Mag. 2013, 94, 439. doi: 10.1080/14786435.2013.855333 doi: 10.1080/14786435.2013.855333
45. [45]
  Qi, M. Y.; An, C.; Zhou, Y. H.; Wu, H.; Zhang, B. W.; Chen, C. H.; Yuan, Y. F.; Wang, S. Y.; Zhou, Y.; Chen, X. L.; et al. Phys. Rev. B 2020, 101, 115124. doi: 10.1103/PhysRevB.101.115124 doi: 10.1103/PhysRevB.101.115124
46. [46]
  Noh, H. J.; Jeong, J.; Cho, E. J.; Kim, K.; Min, B. I.; Park, B. G. Phys. Rev. Lett. 2017, 119, 016401. doi: 10.1103/PhysRevLett.119.016401 doi: 10.1103/PhysRevLett.119.016401
47. [47]
  Ma, H. F.; Chen, P.; Li, B.; Li, J.; Ai, R. Q.; Zhang, Z. W.; Sun, G. Z.; Yao K. K.; Lin, Z. Y.; Zhao, B.; et al. Nano Lett. 2018, 18, 3523. doi: 10.1021/acs.nanolett.8b00583 doi: 10.1021/acs.nanolett.8b00583
48. [48]
  Zahir, M.; Muhammad, Z.; Sami, U.; Zhang, B.; Lu, Q. X.; Zhu, L.; Hu, R. Inorg. Chem. Front. 2021, 8, 3885. doi: 10.1039/d1qi00553g doi: 10.1039/d1qi00553g
49. [49]
  Li, P. F.; Li, L.; Zeng, X. C. J. Mater. Chem. C 2016, 4, 3106. doi: 10.1039/c6tc00130k doi: 10.1039/c6tc00130k
50. [50]
  Yu, M.; Trinkle, D. R. J. Chem. Phys. 2011, 134, 064111. doi: 10.1063/1.3553716 doi: 10.1063/1.3553716
51. [51]
  Jan, G.; McMillan, P. F.; Marzke, R. F.; Ramachandran, G. K.; Patton, D.; Deb, S. K.; Sankey, O. F. Phys. Rev. B 2000, 62, R7707. doi: 10.1103/PhysRevB.62.R7707 doi: 10.1103/PhysRevB.62.R7707
52. [52]
  Villaos, R. A. B.; Crisostomo, C. P.; Huang, Z. Q.; Huang, S. M.; Padama, A. A. B.; Albao, M. A.; Lin, H.; Chuang, F. C. NPJ 2D Mater. Appl. 2019, 3, 2. doi: 10.1038/s41699-018-0085-z doi: 10.1038/s41699-018-0085-z
53. [53]
  Yan, M.; Huang, H.; Zhang, K.; Wang, E.; Yao, W.; Deng, K.; Wan, G.; Zhang, H.; Arita, M.; Yang, H.; et al. Nat. Commun. 2017, 8, 257. doi: 10.1038/s41467-017-00280-6 doi: 10.1038/s41467-017-00280-6
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]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
3. [3]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
4. [4]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
5. [5]
  Shiqian WEI , Xinyu TIAN , Hong LIU , Maoxia CHEN , Fan TANG , Qiang FAN , Weifeng FAN , Yu HU . Oxygen reduction reaction/oxygen evolution reaction catalytic performances of different active sites on nitrogen-doped graphene loaded with iron single atoms. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1776-1788. doi: 10.11862/CJIC.20250102
6. [6]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
7. [7]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
8. [8]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
9. [9]
  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
10. [10]
  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
11. [11]
  Haiping Wang . A Streamlined Method for Drawing Lewis Structures Using the Valence State of Outer Atoms. University Chemistry, 2024, 39(8): 383-388. doi: 10.12461/PKU.DXHX202401073
12. [12]
  Jianyin He , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Construction of ZnCoP/CdLa₂S₄ Schottky Heterojunctions for Enhancing Photocatalytic Hydrogen Evolution. Acta Physico-Chimica Sinica, 2024, 40(11): 2404030-0. doi: 10.3866/PKU.WHXB202404030
13. [13]
  Xinming Nie , Xinhe Wu . Schottky/S-scheme composite heterojunctions for efficient CO₂ photoreduction. Acta Physico-Chimica Sinica, 2026, 42(3): 100192-0. doi: 10.1016/j.actphy.2025.100192
14. [14]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
15. [15]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
16. [16]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
17. [17]
  Tong Zhou , Xue Liu , Liang Zhao , Mingtao Qiao , Wanying Lei . Efficient Photocatalytic H₂O₂ Production and Cr(Ⅵ) Reduction over a Hierarchical Ti₃C₂/In₄SnS₈ Schottky Junction. Acta Physico-Chimica Sinica, 2024, 40(10): 2309020-0. doi: 10.3866/PKU.WHXB202309020
18. [18]
  Xinyu Miao , Hao Yang , Jie He , Jing Wang , Zhiliang Jin . Adjusting the electronic structure of Keggin-type polyoxometalates to construct S-scheme heterojunction for photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(6): 100051-0. doi: 10.1016/j.actphy.2025.100051
19. [19]
  Yuting Zhang , Zhiqian Wang . Methods and Case Studies for In-Depth Learning of the Aldol Reaction Based on Its Reversible Nature. University Chemistry, 2024, 39(7): 377-380. doi: 10.3866/PKU.DXHX202311037
20. [20]
  Hongwei Ma , Hui Li . Three Methods for Structure Determination from Powder Diffraction Data. University Chemistry, 2024, 39(3): 94-102. doi: 10.3866/PKU.DXHX202310035

Get Citation

PDF

XML

Metrics

PDF Downloads(5)
Abstract views(902)
HTML views(159)

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