First principle study on modulating of Schottky barrier at metal/4H-SiC interface by graphene intercalation

Deng Xu-Liang; Ji Xian-Fei; Wang De-Jun; Huang Ling-Qin

doi:10.7498/aps.71.20211796

Abstract

In the production of SiC electronic devices, one of the main challenges is the fabrication of good Ohmic contacts due to the difficulty in finding the metals with low Schottky barriers of wide band gap SiC. Therefore, reducing the Schottky barrier height (SBH) at the metal/SiC interface is of great importance. In this paper, the effects of graphene intercalation on the SBH in different metals (Ag, Ti, Cu, Pd, Ni, Pt)/4H-SiC interfaces are studied by combining the average electrostatic potential and local density of states calculation methods based on first-principles plane wave pseudopotential density functional theory. The calculation results show that single-layer graphene intercalation can reduce the SBH of metal/4H-SiC contact. When the two layers of graphene are inserted, the SBH are further reduced. Especially, the contact between Ni and Ti exhibits negative SBH values, inferring that good Ohmic contacts are formed. When layers of graphene continue to increase, the SBH no longer changes obviously. By analyzing the differential charge density and the local density of states of the interface, the mechanism of SBH reduction may be that the dangling bonds on the SiC surface are saturated by the graphene C atoms and the influence of the metal-induced energy gap state at the interface is reduced, thereby reducing the interface state density. In addition, graphene and the corresponding new phases at the interface have low work functions. Moreover, an interfacial electric dipole layer may be formed at the SiC/graphene interface which also contributes to barrier reduction.

Keywords:

Authors and contacts

1.
College of Electrical Engineering and Automation, Jiangsu Normal University, Xuzhou 221000, China
2.
Key Laboratory of Intelligent Control and Optimization for Industrial Equipment, Ministry of Education, School of Control Science and Engineering, Faculty of Electronic Information and Electrical Engineering, Dalian University of Technology, Dalian 116024, China

Corresponding author: Wang De-Jun, dwang121@dlut.edu.cn ; Huang Ling-Qin, lqhuang@jsnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 62074071, 61874017), the Xuzhou Science and Technology Project, China (Grant No. KC21008), the 2021 “Qinglan” Project of Jiangsu Higher Education Institutions, China, and the Jiangsu Normal University Postgraduate Scientific Research and Practice Innovation Project, China (Grant No. 2021XKT0183).

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References

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[24]	Xu B, Zhu C, He X, Zang Y, Lin S, Li L, Feng S, Lei Q 2018 Adv. Condens. Matter Phys. 2018 8010351
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图 1 单层石墨烯/SiC (0001)的接触界面　(a) 侧视图; (b) 俯视图

Figure 1. Side view (a) and top view (b) of single-layer graphene on SiC(0001) surface.

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图 2 金属/SiC接触界面SBH与平均静电势关系的能带结构

Figure 2. Schematic band diagram shows the relationship between SBH and planar-averaged local potentials for metal/SiC contact.

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图 3 Ti/1GR/SiC沿z轴的平均静电势

Figure 3. The planar-averaged local potential for Ti/1GR/SiC along the z-axis.

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图 4 不同层数石墨烯过渡层对金属/SiC接触SBH的影响

Figure 4. The effects of graphene intercalation on the SBH of metal/SiC contacts.

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图 5 Cu(111)/SiC体系在SiC区域的局域态密度图 (a) Cu/SiC; (b) Cu/1GR/SiC; (c) Cu/2GR/SiC; (d) Cu/3GR/SiC

Figure 5. Local density of states of SiC region for (a) Cu/SiC, (b) Cu/1GR/SiC, (c) Cu/2GR /SiC, and (d) Cu/3GR/SiC systems.

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图 6 (a) Ni/1GR/4H-SiC(0001) 和 (b) Cu/1GR/4H-SiC(0001)的差分电荷密度图, 蓝色区域代表失去电子, 红色区域代表得到电子

Figure 6. The difference of charge density for (a) the Ni/1GR/4H-SiC (0001) and (b) the Cu/1GR/4H-SiC (0001). The blue regions represent losing electrons. The red regions represent gaining electrons.

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图 7 (a) 金属/4H-SiC和 (b) 金属/GR/4H-SiC接触界面能带图

Figure 7. Schematic band diagrams of (a) metal/4H-SiC and (b) metal/GR/4H-SiC.

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图 8 (a) Ti/4H-SiC, (b) Ti/1GR/4H-SiC, (c) Ti/2GR/4H-SiC, (d) Ti/3GR/4H-SiC 以及 (e) Pt/1GR/4H-SiC SiC顶层碳硅层的局域态密度图

Figure 8. Local density of states of the first carbon silicon layer for (a) Ti/4H-SiC, (b) Ti/1GR/ 4H-SiC, (c) Ti/2GR/4H-SiC, (d) Ti/3GR/4H-SiC and (e) Pt/1GR/4H-SiC.

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表 1 Cu不同切面与4H-SiC(0001)接触体系的$ {E_{{\text{M/SiC}}}} $, $ {E_{\text{M}}} $, $ {E_{{\text{SiC}}}} $和$ {W_{{\text{ad}}}} $

Table 1. $ {E_{{\text{M/SiC}}}} $, $ {E_{\text{M}}} $, $ {E_{{\text{SiC}}}} $and $ {W_{{\text{ad}}}} $ values for the different Cu planes contact to 4H-SiC(0001).

界面体系	$ {E_{{\text{M/SiC}}}} $/eV	$ {E_{\text{M}}} $/eV	$ {E_{{\text{SiC}}}} $/eV	$ {W_{{\text{ad}}}} $/$(\rm J {\cdot} c{m^{ - 2} })$
Cu(111)/4H-SiC(0001)	–154329.42	–134459.95	–19851.12	0.0562
Cu(110)/4H-SiC(0001)	–164264.27	–134455.87	–29790.06	0.0279
Cu(001)/4H-SiC(0001)	–154340.26	–134456.34	–19865.27	0.0515

DownLoad: CSV

表 2 晶格失配后各金属超胞的W_m与理论值和文献[26]中实验值对比

Table 2. The calculated W_m values of the metal supercells after lattice mismatching, compared with the theoretical and the experimental values in reference [26].

Metal	W_m/eV	理论值/eV	实验值^[26]/eV
Ag	4.52	4.19	4.26
Ti	4.43	4.38	4.33
Cu	4.68	4.51	4.65
Pd	5.16	4.89	5.12
Ni	5.12	4.92	5.15
Pt	5.76	5.31	5.65

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表 3 平均静电势与局域态密度计算方法计算的各接触体系${\phi _{{\text{Bn}}}}$值 (单位: eV)

Table 3. ${\phi _{{\text{Bn}}}}$ values for the contacts obtained from planar averaged electrostatic potential and local density of states calculation methods (in eV).

计算方法	GR layers	Ag	Ti	Cu	Pd	Ni	Pt
平均静电势法	0	1.2	1.5	1.2	1.5	1.1	1.6
	1	0.25	0.5	0.7	0.6	0.25	1.4
	2	0.1	–0.1	0.6	0.5	–0.45	0.8
	3	0.1	–0.1	0.6	0.5	–0.45	0.8
局域态密度法	0	1	1.2	1	1.3	1	1.3
	1	0.2	0.3	0.5	0.4	0.2	1
	2	0.1	–0.15	0.4	0.3	–0.5	0.9
	3	0.1	–0.15	0.4	0.3	–0.5	0.9

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map

[1]	Tian R, Ma C, Wu J, Guo Z, Yang X, Fan Z 2021 J. Semicond. 42 061801 Google Scholar
[2]	Wang Z T, Liu W, Wang C Q 2016 J. Electron. Mater. 45 267 Google Scholar
[3]	Huang L Q, Xia M L, Gu X G 2020 J. Cryst. Growth. 531 125353 Google Scholar
[4]	Kuchuk A V, Borowicz P, Wzorek M, Borysiewicz M, Ratajczak R, Golaszewska K, Kaminska E, Kladko V, Piotrowska A 2016 Adv. Cond. Matter. Phys. 2016 9273702 Google Scholar
[5]	Al-Ahmadi N A 2020 Mater. Res. Express 7 032001 Google Scholar
[6]	Nikitina I P, Vassilevski K V, Wright N G, Horsfall A B, O’Neill A G, Johnson C M 2005 J. Appl. Phys. 97 083709 Google Scholar
[7]	Liu F, Hsia B, Carraro C, Pisano A P, Maboudian R 2010 Appl. Phys. Lett. 97 262107 Google Scholar
[8]	Seyller T, Emtsev K V, Speck F, Gao K Y, Ley L 2006 Appl. Phys. Lett. 88 242103 Google Scholar
[9]	Lundberg N, Östling M 1993 Appl. Phys. Lett. 63 3069 Google Scholar
[10]	Reshanov S A, Emtsev K V, Speck F, Gao K Y, Seyller T K, Pensl G, Ley L 2008 Phys. Status Solidi B 245 1369 Google Scholar
[11]	黄玲琴, 朱靖, 马跃, 梁庭, 雷程, 李永伟, 谷晓钢 2021 70 207302 Google Scholar Huang L Q, Zhu J, Ma Y, Liang T, Lei C, Li Y W, Gu X G 2021 Acta Phys. Sin. 70 207302 Google Scholar
[12]	Huang L Q, Xia M L, Ma Y, Gu X G 2020 J. Appl. Phys. 127 25301 Google Scholar
[13]	Nagashio K, Nishimura T, Kita K, Toriumi A 2009 International Electron Devices Meeting (IEDM) Baltimore, MD December 7–9, 2009 p527
[14]	Røst H I, Chellappan R K, Strand F S, Grubišić-Čabo A, Reed B P, Prieto M J, Tǎnase L C, Caldas L D S, Wongpinij T, Euaruksakul C, Schmidt T, Tadich A, Cowie B C C, Li Z, Cooil S P, Wells J W 2021 J. Phys. Chem. C 125 4243 Google Scholar
[15]	Yoon H H, Song W, Jung S, Kim J, Mo K, Choi G, Jeong H Y, Lee J H, Park K 2019 ACS Appl. Mater. Inter. 11 47182 Google Scholar
[16]	Wu Y, Ji L, Lin Z, Hong M, Wang S, Zhang Y 2019 Curr. Appl. Phys. 19 521 Google Scholar
[17]	Jia Y, Sun X, Shi Z, Jiang K, Wu T, Liang H, Cui X, Lü W, Li D 2021 Diamond. Relat. Mater. 115 108355 Google Scholar
[18]	Segall M D, Lindan P J, Probert M A, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717 Google Scholar
[19]	Perdew J P, Kieron B, Matthias E 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[20]	Ceperley D M, Berni J A 1980 Phys. Rev. Lett. 45 566 Google Scholar
[21]	Grimme S, Antony J, Ehrlich S, Krieg H 2010 J. Chem. Phys. 132 154104 Google Scholar
[22]	王奇, 唐法威, 侯超, 吕皓, 宋晓艳 2019 68 077101 Google Scholar Wang Q, Tang F W, Hou C, Lv H, Song X Y 2019 Acta Phys. Sin. 68 077101 Google Scholar
[23]	Mattausch A, Pankratov O 2007 Phys. Rev. Lett. 99 076802 Google Scholar
[24]	Xu B, Zhu C, He X, Zang Y, Lin S, Li L, Feng S, Lei Q 2018 Adv. Condens. Matter Phys. 2018 8010351
[25]	Li L, Jin W, Yang H, Gao K, Guo P, Pang X, Volinsky A A. 2018 Microelectron. Reliab. 83 119 Google Scholar
[26]	Michaelson H B 1977 J. Appl. Phys. 48 4729 Google Scholar
[27]	Oh Y J, Lee A T, Noh H K, Chang K J 2013 Phys. Rev. B 87 075325 Google Scholar
[28]	Kohyama M, Hoekstra J 2000 Phys. Rev. B 61 2672 Google Scholar
[29]	Tanaka S, Tamura T, Okazaki K, Ishibashi S, Kohyama M 2006 Mater. Trans. 47 2690 Google Scholar
[30]	Profeta G, Blasetti A, Picozzi S, Continenza A, Freeman A. J 2001 Phys. Rev. B 64 235312 Google Scholar
[31]	Kozlov S M, Vines F, Görling A 2012 J. Phys. Chem. C 116 7360 Google Scholar
[32]	Cicek A, Bülent U L U Ğ 2021 Balkan J. Electr. Comput. Eng. 9 171
[33]	王菁, 李美成 2000 半导体光电 21 261 Google Scholar Wang J, Li M C 2000 Semicond. Opt. 21 261 Google Scholar
[34]	Chen Y, Xu X, Liu P 2019 J. Phys. Chem. C 124 1362
[35]	Li J B, Wang X H, Wang W J 2020 J. Infrared Millimeter Waves 39 401
[36]	Song S M, Park J K, Sul O J, Cho B J 2012 Nano Lett. 12 3887 Google Scholar
[37]	Heine V 1965 Phys. Rev. 138 A1689 Google Scholar
[38]	Sajjad M, Yang X, Altermatt P, Singh N, Schwingenschlögl U, Wolf D S 2019 Appl. Phys. Lett. 114 071601 Google Scholar

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