Theoretical study on Schottky regulation of WSe<sub>2</sub>/graphene heterostructure doped with nonmetallic elements

Ma Hao-Hao; Zhang Xian-Bin; Wei Xu-Yan; Cao Jia-Meng

doi:10.7498/aps.69.20200080

Abstract

In order to effectively control the type and height of Schottky barrier, it is crucial to appropriately select the material and method of controlling the type and height of the Schottky barrier effectively. Two-dimensional materials exhibit massive potential in research and development due to their unique electrical, optical, thermal and mechanical properties. Graphene is a two-dimensional material found earliest, which has many excellent properties, such as high carrier mobility and large surface area. However, single-layered graphene has a zero band gap, which limits its response in electronic devices. Unlike the graphene, the transition metal sulfides have various band structures and chemical compositions, which greatly compensate for the defect of zero gap in graphene. From among many two-dimensional transition metal sulfides, we choose WSe₂. The reason is that the single-layered WSe₂ possesses the photoelectric excellent performance, band gap that can meet the majority of requirements in electronic and photoelectric devices, and transport properties that can be adjusted to p-type or bipolar which is first found in semiconductor materials. And compared with metal, the graphene at room temperature has superior properties such as high electron mobility, resistivity of 10^-6 Ω·m lower than copper and silver, coefficient of thermal conductivity 5300 W/(m·K) large than 10 times that of copper, aluminum and other metal, and hardness exceeding the diamond, fracture strength up to 100 times more than that of iron and steel. The Two-dimensional semiconductors along with semimetallic graphene are seen as the basic building blocks for a new generation of nanoelectronic devices, in this sense, the artificially designed transition metal sulfide heterostructure is a promising option for ultrathin photodetectors. At present, most researchers focus on the control of the type and height of Schottky via heterojunction doped metallic element. However, there are few Schottky that are doped by nonmentallic element. Therefore, our work provides the interaction between WSe₂ and graphene, which are described by the first principles effectively. The results show that there is the van der Waals interaction between the interface of WSe₂ and that of graphene, and thus forming a stable structure. Through the analysis of energy band, it is found that the semiconductor properties of WSe₂ are changed by the coupling between WSe₂ and graphene, making the WSe₂ transform from direct band gap into indirect band gap semiconductor. Furthermore, the total density of states and corresponding partial density of states of WSe₂/graphene heterostructure are investigated, and the results show that the valence band is composed of hybrid orbitals of W 5d and Se 4p, whereas the conduction band is comprised of W 5d and C 2p orbitals, the orbital hybridization between W 5d and Se 4p will cause the photo generated electrons to transfer easily from the internal W atoms to the external Se atoms, thereby forming a build-in internal electric field from graphene to WSe₂. Finally, for ascertaining the effect of doping WSe₂ with nonmetallic elements, the WSe₂/graphene Schottky is investigated by using the plane-wave ultrasoft pseudo potentials in detail. Besides, the lattice mismatch rate and lattice mismatch can prove the rationality of doping WSe₂ by non-metallicelement. The stability of the combination between the doped WSe₂ and graphene is demonstrated by the interface binding energy. The influence of nonmetallic atoms on WSe₂ is analyzed before investigating the heterojunction of the doped WSe₂ and graphene. The results show that the band gap of WSe₂ doped by O atoms changes from 1.62 to 1.66 eV and the leading band moves upward by 0.04 eV. This indicates that O atom doping has little effect on the band gap of WSe₂. When WSe₂ is doped with N and B atoms, the impurity energy level appears near the Fermi level of WSe₂, which results in the band gap being zero, and then it presents severe metallization. This is due to the Fermi level of WSe₂ shifting. When the C atom is doped, the impurity level appears at the bottom of the guide band of WSe₂, and the band gap is 0.78 eV. Furthermore, we analyze the effect of doping on heterojunction. In the W₉Se₁₇O₁/graphene heterojunction, the Schottky barrier height of n-type and p-type are 0.77 eV and 0.79 eV respectively. It shows that the heterojunction type transforms form p-type into n-type, whose Schottky barrier height is reduced effectively. Due to the W₉Se₁₇N₁ as well as W₉Se₁₇B₁ with metallic properties combining with graphene, the Fermi energy level of graphene is shifted, its Dirac point is located above the Fermi energy level and its conduction band has a filling energy level. When doped with N and B atoms, WSe₂/graphene belongs to the type of ohmic contact. When W₉Se₁₇C₁ contacts the graphene, the graphene Dirac point is on the Fermi surface, and the Fermi energy level of W₉Se₁₇C₁ is shifted by 0.59 eV. And then, the height of Schottky barrier of type-n for the heterojunction is 0.14 eV, the height of type-p is 0.59 eV and overall type of heterojunction is type-n. Therefore, by doping WSe₂ with O, N, C and B, the WSe₂/graphene Schottky type and barrier height can be adjusted. These will provide guidance for designing and manufacturing the 2D FET.

Keywords:

Authors and contacts

School of Science, Xi’an University of Technology, Xi’an 710048, China

Corresponding author: Ma Hao-Hao, mahaohao@stu.xaut.edu.cn ; Zhang Xian-Bin, zhangxianbin@xaut.edu.cn ;

FullText HTML

References

[1]	Gustafsson M V, Yankowitz M, Forsythe C, Rhodes D, Watanabe K, Taniguchi T, Hone J, Zhu X, Dean C R 2018 Nat. Mater. 17 411 Google Scholar
[2]	Rigosi A F, Hill H M, Li Y, Chernikov A, Heinz T F 2015 Nano Lett. 15 5033 Google Scholar
[3]	Tang Q, Liu C, Zhang B, Jie W 2018 J. Solid State Chem. 262 53 Google Scholar
[4]	Ni J, Quintana M, Song S 2020 Physica E 116 113768 Google Scholar
[5]	Dean C R, Young A F, Meric I, Lee C, Wang L, Sorgenfrei S, Watanabe K, Taniguchi T, Kim P, Shepard K L, Hone J 2010 Nat. Nanotechnol. 5 722 Google Scholar
[6]	Geim A K, Grigorieva I V 2013 Nature 499 419 Google Scholar
[7]	Novoselov K S, Fal'ko V I, Colombo L, Gellert P R, Schwab M G, Kim K 2012 Nature 490 192 Google Scholar
[8]	Cao M, Wang X, Cao W, Fang X, Wen B, Yuan J 2018 Small 14 1800987 Google Scholar
[9]	Cao M S, Song W L, Hou Z L, Wen B, Yuan J 2010 Carbon 48 788 Google Scholar
[10]	Balandin A A, Ghosh S, Bao W, Calizo I, Teweldebrhan D, Miao F, Lau C N 2008 Nano Lett. 8 902 Google Scholar
[11]	Lee C, Wei X, Kysar J W, Hone J 2008 Science 321 385 Google Scholar
[12]	Bolotin K I, Sikes K J, Jiang Z, Klima M, Fudenberg G, Hone J, Kim P, Stormer H L 2008 Solid State Commun. 146 351 Google Scholar
[13]	Wen B, Cao M, Lu M, Cao W, Shi H, Liu J, Wang X, Jin H, Fang X, Wang W, Yuan J 2014 Adv. Mater. 26 3484 Google Scholar
[14]	Han S J, Garcia A V, Oida S, Jenkins K A, Haensch W 2014 Nat. Commun. 5 3086 Google Scholar
[15]	Wessely P J, Wessely F, Birinci E, Beckmann K, Riedinger B, Schwalke U 2012 Physica E 44 1132 Google Scholar
[16]	Wei D, Liu Y, Wang Y, Zhang H, Huang L, Yu G 2009 Nano Lett. 9 1752 Google Scholar
[17]	Chhowalla M, Liu Z, Zhang H 2015 Chem. Soc. Rev. 44 2584 Google Scholar
[18]	Zou X, Liao L 2016 Sci. Sin. Phys. 46 107310
[19]	Zhu Z, Zhu D, Qiu J, Yi M, Zhang J, Wen J 2017 J. Synth. Cryst. 46 1175
[20]	Kumar A, Ahluwalia P K 2012 EPJ. B 85 1434
[21]	Terrones H, López Urías F, Terrones M 2013 Sci. Rep. 3 2045 Google Scholar
[22]	Guo X, Guo P, Wang C, Chen Y, Guo L 2020 Chem. Eng. J. 383 123183 Google Scholar
[23]	He H K, Yang R, Huang H M, Yang F F, Wu Y Z, Shaibo J, Guo X 2020 Nanoscale 12 380 Google Scholar
[24]	Jeong T Y, Lee S Y, Jung S, Yee K J 2020 Curr. Appl. Phys. 20 272 Google Scholar
[25]	Desai S B, Seol G, Kang J S, Fang H, Battaglia C, Kapadia R, Ager J W, Guo J, Javey A 2014 Nano Lett. 14 4592 Google Scholar
[26]	Zhao W, Ghorannevis Z, Chu L, Toh M, Kloc C, Tan P H, Eda G 2013 ACS Nano. 7 791 Google Scholar
[27]	Fang H, Chuang S, Chang T C, Takei K, Takahashi T, Javey A 2012 Nano Lett. 12 3788 Google Scholar
[28]	Zhou H, Wang C, Shaw J C, Cheng R, Chen Y, Huang X, Liu Y, Weiss N O, Lin Z, Huang Y, Duan X 2015 Nano Lett. 15 709 Google Scholar
[29]	王丹, 邹娟, 唐黎明 2019 物理学报 68 037102 Google Scholar Wang D, Zou J, Tang L M 2019 Acta Phys. Sin. 68 037102 Google Scholar
[30]	Farkous M, Bikerouin M, Thuan D V, Benhouria Y, El-Yadri M, Feddi E, Erguig H, Dujardin F, Nguyen C V, Hieu N V, Bui H D, Hieu N N, Phuc H V 2020 Physica E 116 1386
[31]	Roy K, Padmanabhan M, Goswami S, Sai T P, Ramalingam G, Raghavan S, Ghosh A 2013 Nat. Nanotechnol. 8 826 Google Scholar
[32]	Wang Z, Li Q, Chen Y, Cui B, Li Y, Besenbacher F, Dong M 2018 NPG Asia Mater. 10 703 Google Scholar
[33]	Xu H, Wu J, Feng Q, Mao N, Wang C, Zhang J 2014 Small 10 2300 Google Scholar
[34]	Qiu B, Zhao X W, Hu G C, Yue W W, Yuan X B, Ren J F 2020 Physica E 116 113729 Google Scholar
[35]	Hu J, Duan W, He H, Lv H, Huang C, Ma X 2019 J. Mater. Chem. C 7 7798 Google Scholar
[36]	Nam J H, Jang M J, Jang H Y, Park W, Wang X, Choi S M, Cho B 2020 J. Energ. Chem. 47 107 Google Scholar
[37]	Liu W, Kang J, Sarkar D, Khatami Y, Jena D, Banerjee K 2013 Nano Lett. 13 1983 Google Scholar
[38]	Zhang W, Chiu M H, Chen C H, Chen W, Li L J, Wee A T 2014 ACS Nano. 8 8653 Google Scholar
[39]	Tosun M, Chuang S, Fang H, Sachid A B, Hettick M, Lin Y, Zeng Y, Javey A 2014 ACS Nano. 8 4948 Google Scholar
[40]	Lee I, Rathi S, Li L, Lim D, Khan M A, Kannan E S, Kim G H 2015 Nanotechnology 26 455203 Google Scholar
[41]	谭淼, 张磊, 梁万珍 2019 物理化学学报 35 385 Google Scholar Tan M, Zhang L, Liang W Z 2019 Acta Phys. Chim. Sin. 35 385 Google Scholar
[42]	Chuang H J, Tan X, Ghimire N J, Perera M M, Chamlagain B, Cheng M M, Yan J, Mandrus D, Tomanek D, Zhou Z 2014 Nano Lett. 14 3594 Google Scholar
[43]	Tang H L, Chiu M H, Tseng C C, Yang S H, Hou K J, Wei S Y, Huang J K, Lin Y F, Lien C H, Li L J 2017 ACS Nano. 11 12817 Google Scholar
[44]	Yue Y, Feng Y, Chen J, Zhang D, Feng W 2017 J. Mater. Chem. C 5 5887 Google Scholar
[45]	Kim K S, Zhao Y, Jang H, Lee S Y, Kim J M, Kim K S, Ahn J H, Kim P, Choi J Y, Hong B H 2009 Nature 457 706 Google Scholar
[46]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347 Google Scholar
[47]	Vanderbilt D 1990 Phys. Rev. B 41 7892 Google Scholar
[48]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717 Google Scholar
[49]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[50]	Farmani H, Farmani A, Biglari Z 2020 Physica E 116 113730 Google Scholar
[51]	Ortmann F, Bechstedt F, Schmidt W G 2006 Phys. Rev. B 73 1550
[52]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005 Google Scholar
[53]	Chadi D J 1977 Phys. Rev. B 16 1746 Google Scholar
[54]	Rahm M, Hoffmann R, Ashcroft N W 2016 Chem. Eur. J. 22 14625 Google Scholar
[55]	Xie Y Z, Liu Y, Zhao Y D, Tsang Y H, Lau S P, Huang H T, Chai Y 2014 J. Mater. Chem. A 2 9142 Google Scholar
[56]	Yao L H, Cao M S, Yang H J, Liu X J, Fang X Y, Yuan J 2014 Comp. Mater. Sci. 85 179 Google Scholar
[57]	郭丽娟, 胡吉松, 马新国, 项炬 2019 物理学报 68 097101 Google Scholar Guo L J, Hu J S, Ma X G, Xiang J 2019 Acta Phys. Sin. 68 097101 Google Scholar
[58]	Cao M S, Wang X X, Zhang M, Shu J C, Cao W Q, Yang H J, Fang X Y, Yuan J 2019 Adv. Funct. Mater. 29 1807398 Google Scholar
[59]	危阳, 马新国, 祝林, 贺华, 黄楚云 2017 物理学报 66 087101 Google Scholar Wei Y, Ma X G, Zhu L, He H, Huang C Y 2017 Acta Phys. Sin. 66 087101 Google Scholar
[60]	Bjorkman T, Gulans A, Krasheninnikov A V, Nieminen R M 2012 Phys. Rev. Lett. 108 235502 Google Scholar
[61]	Du A, Sanvito S, Li Z, Wang D, Jiao Y, Liao T, Sun Q, Ng Y H, Zhu Z, Amal R, Smith S C 2012 J. Amer. Chem. Soc. 134 4393 Google Scholar
[62]	Zhou W, Zou X, Najmaei S, Liu Z, Shi Y, Kong J, Lou J, Ajayan P M, Yakobson B I, Idrobo J C 2013 Nano Lett. 13 2615 Google Scholar
[63]	Cao M S, Shu J C, Wang X X, Wang X, Zhang M, Yang H J, Fang X Y, Yuan J 2019 Ann. Der Phys. 531 1800390 Google Scholar
[64]	Zhang Y, Li H, Wang L, Wang H, Xie X, Zhang S L, Liu R, Qiu Z J 2015 Sci. Rep. 5 7938 Google Scholar

Cited By

图 1 单层二硒化钨掺杂俯视图　(a) 单层二硒化钨3 × 3 × 1超胞掺硼俯视图; (b) 单层二硒化钨3 × 3 × 1超胞掺碳俯视图; (c) 单层二硒化钨3 × 3 × 1超胞掺氮俯视图; (d) 单层二硒化钨3 × 3 × 1超胞掺氧俯视图

Figure 1. Top views of monolayer WSe₂ doping: (a) Top view of single layer WSe₂ 3 × 3 × 1 supercell boron doped; (b) top view of single layer WSe₂ 3 × 3 × 1 supercell carbon doped; (c) top view of single layer WSe₂ 3 × 3 × 1 supercell nitrogen doped; (d) top view of single layer WSe₂ 3 × 3 × 1 supercell oxygen doped.

DownLoad: Full-Size Img PowerPoint

图 2 单层二硒化钨(a)、石墨烯(b)及二硒化钨/石墨(c)能带图, n型(p型)SBH介于二硒化钨的费米能级和最小导带(价带最大值)之间, 费米能级归一化设置为零, 用红虚线表示

Figure 2. Energy band structures of (a) monolayer WSe₂, (b) grapheme, and (c) WSe₂/graphene heterostructure. The n-type (p-type) SBH are indicated between the Fermi level and the conduction band minimum (the valence band maximum) of the WSe₂ layer. The Fermi level is set to zero and marked by red dotted lines.

DownLoad: Full-Size Img PowerPoint

图 3 WSe₂/graphene异质结三维电子密度差分图　(a)侧视图; (b)俯视图

Figure 3. Three-dimensional charge density difference plots of WSe₂/graphene heterostructure: (a) Side view; (b) top view.

DownLoad: Full-Size Img PowerPoint

图 4 WSe₂/graphene异质结的总态密度及分态密度图

Figure 4. Calculated total density of states and the corresponding partial density of states of WSe₂/graphene heterostructure.

DownLoad: Full-Size Img PowerPoint

图 5 能带图　(a) W₉Se₁₇O₁; (b) W₉Se₁₇N₁; (c) W₉Se₁₇C₁; (d) W₉Se₁₇B₁

Figure 5. Band structures: (a) W₉Se₁₇O₁; (b) W₉Se₁₇N₁; (c) W₉Se₁₇C₁; (d) W₉Se₁₇B₁.

DownLoad: Full-Size Img PowerPoint

图 6 能带图　(a) W₉Se₁₇O₁/graphene; (b) W₉Se₁₇N₁/graphen; (c) W₉Se₁₇C₁/graphen; (d) W₉Se₁₇B₁/graphen

Figure 6. Band structures: (a) W₉Se₁₇O₁/graphene; (b) W₉Se₁₇N₁/graphen; (c) W₉Se₁₇C₁/graphen; (d) W₉Se₁₇B₁/graphen.

DownLoad: Full-Size Img PowerPoint

表 1 不同非金属元素掺杂WSe₂/graphene异质结的晶格失配率、形成能、结合能、晶格失配能参数

Table 1. Lattice mismatch rate, formation energy, cohesive energy, and lattice mismatch energy parameters of WSe₂/graphene heterojunction doped with different nonmetallic elements.

	a₁/nm	a₂/nm	σ/%	E_f/eV	E_coh/eV·nm^–2	ΔE_mismatch/eV·nm^–2
W₉Se₁₈	0.990	0.984	0.625	0	–1.791	–1.690
W₉Se₁₇O₁	0.979	0.984	0.500	0.373	–3.000	–6.896
W₉Se₁₇N₁	0.983	0.984	0.020	0.732	–1.992	–7.022
W₉Se₁₇C₁	0.987	0.984	0.304	2.650	–1.905	–6.923
W₉Se₁₇B₁	0.989	0.984	0.586	5.430	–2.662	–6.500

DownLoad: CSV

[1]	Gustafsson M V, Yankowitz M, Forsythe C, Rhodes D, Watanabe K, Taniguchi T, Hone J, Zhu X, Dean C R 2018 Nat. Mater. 17 411 Google Scholar
[2]	Rigosi A F, Hill H M, Li Y, Chernikov A, Heinz T F 2015 Nano Lett. 15 5033 Google Scholar
[3]	Tang Q, Liu C, Zhang B, Jie W 2018 J. Solid State Chem. 262 53 Google Scholar
[4]	Ni J, Quintana M, Song S 2020 Physica E 116 113768 Google Scholar
[5]	Dean C R, Young A F, Meric I, Lee C, Wang L, Sorgenfrei S, Watanabe K, Taniguchi T, Kim P, Shepard K L, Hone J 2010 Nat. Nanotechnol. 5 722 Google Scholar
[6]	Geim A K, Grigorieva I V 2013 Nature 499 419 Google Scholar
[7]	Novoselov K S, Fal'ko V I, Colombo L, Gellert P R, Schwab M G, Kim K 2012 Nature 490 192 Google Scholar
[8]	Cao M, Wang X, Cao W, Fang X, Wen B, Yuan J 2018 Small 14 1800987 Google Scholar
[9]	Cao M S, Song W L, Hou Z L, Wen B, Yuan J 2010 Carbon 48 788 Google Scholar
[10]	Balandin A A, Ghosh S, Bao W, Calizo I, Teweldebrhan D, Miao F, Lau C N 2008 Nano Lett. 8 902 Google Scholar
[11]	Lee C, Wei X, Kysar J W, Hone J 2008 Science 321 385 Google Scholar
[12]	Bolotin K I, Sikes K J, Jiang Z, Klima M, Fudenberg G, Hone J, Kim P, Stormer H L 2008 Solid State Commun. 146 351 Google Scholar
[13]	Wen B, Cao M, Lu M, Cao W, Shi H, Liu J, Wang X, Jin H, Fang X, Wang W, Yuan J 2014 Adv. Mater. 26 3484 Google Scholar
[14]	Han S J, Garcia A V, Oida S, Jenkins K A, Haensch W 2014 Nat. Commun. 5 3086 Google Scholar
[15]	Wessely P J, Wessely F, Birinci E, Beckmann K, Riedinger B, Schwalke U 2012 Physica E 44 1132 Google Scholar
[16]	Wei D, Liu Y, Wang Y, Zhang H, Huang L, Yu G 2009 Nano Lett. 9 1752 Google Scholar
[17]	Chhowalla M, Liu Z, Zhang H 2015 Chem. Soc. Rev. 44 2584 Google Scholar
[18]	Zou X, Liao L 2016 Sci. Sin. Phys. 46 107310
[19]	Zhu Z, Zhu D, Qiu J, Yi M, Zhang J, Wen J 2017 J. Synth. Cryst. 46 1175
[20]	Kumar A, Ahluwalia P K 2012 EPJ. B 85 1434
[21]	Terrones H, López Urías F, Terrones M 2013 Sci. Rep. 3 2045 Google Scholar
[22]	Guo X, Guo P, Wang C, Chen Y, Guo L 2020 Chem. Eng. J. 383 123183 Google Scholar
[23]	He H K, Yang R, Huang H M, Yang F F, Wu Y Z, Shaibo J, Guo X 2020 Nanoscale 12 380 Google Scholar
[24]	Jeong T Y, Lee S Y, Jung S, Yee K J 2020 Curr. Appl. Phys. 20 272 Google Scholar
[25]	Desai S B, Seol G, Kang J S, Fang H, Battaglia C, Kapadia R, Ager J W, Guo J, Javey A 2014 Nano Lett. 14 4592 Google Scholar
[26]	Zhao W, Ghorannevis Z, Chu L, Toh M, Kloc C, Tan P H, Eda G 2013 ACS Nano. 7 791 Google Scholar
[27]	Fang H, Chuang S, Chang T C, Takei K, Takahashi T, Javey A 2012 Nano Lett. 12 3788 Google Scholar
[28]	Zhou H, Wang C, Shaw J C, Cheng R, Chen Y, Huang X, Liu Y, Weiss N O, Lin Z, Huang Y, Duan X 2015 Nano Lett. 15 709 Google Scholar
[29]	王丹, 邹娟, 唐黎明 2019 物理学报 68 037102 Google Scholar Wang D, Zou J, Tang L M 2019 Acta Phys. Sin. 68 037102 Google Scholar
[30]	Farkous M, Bikerouin M, Thuan D V, Benhouria Y, El-Yadri M, Feddi E, Erguig H, Dujardin F, Nguyen C V, Hieu N V, Bui H D, Hieu N N, Phuc H V 2020 Physica E 116 1386
[31]	Roy K, Padmanabhan M, Goswami S, Sai T P, Ramalingam G, Raghavan S, Ghosh A 2013 Nat. Nanotechnol. 8 826 Google Scholar
[32]	Wang Z, Li Q, Chen Y, Cui B, Li Y, Besenbacher F, Dong M 2018 NPG Asia Mater. 10 703 Google Scholar
[33]	Xu H, Wu J, Feng Q, Mao N, Wang C, Zhang J 2014 Small 10 2300 Google Scholar
[34]	Qiu B, Zhao X W, Hu G C, Yue W W, Yuan X B, Ren J F 2020 Physica E 116 113729 Google Scholar
[35]	Hu J, Duan W, He H, Lv H, Huang C, Ma X 2019 J. Mater. Chem. C 7 7798 Google Scholar
[36]	Nam J H, Jang M J, Jang H Y, Park W, Wang X, Choi S M, Cho B 2020 J. Energ. Chem. 47 107 Google Scholar
[37]	Liu W, Kang J, Sarkar D, Khatami Y, Jena D, Banerjee K 2013 Nano Lett. 13 1983 Google Scholar
[38]	Zhang W, Chiu M H, Chen C H, Chen W, Li L J, Wee A T 2014 ACS Nano. 8 8653 Google Scholar
[39]	Tosun M, Chuang S, Fang H, Sachid A B, Hettick M, Lin Y, Zeng Y, Javey A 2014 ACS Nano. 8 4948 Google Scholar
[40]	Lee I, Rathi S, Li L, Lim D, Khan M A, Kannan E S, Kim G H 2015 Nanotechnology 26 455203 Google Scholar
[41]	谭淼, 张磊, 梁万珍 2019 物理化学学报 35 385 Google Scholar Tan M, Zhang L, Liang W Z 2019 Acta Phys. Chim. Sin. 35 385 Google Scholar
[42]	Chuang H J, Tan X, Ghimire N J, Perera M M, Chamlagain B, Cheng M M, Yan J, Mandrus D, Tomanek D, Zhou Z 2014 Nano Lett. 14 3594 Google Scholar
[43]	Tang H L, Chiu M H, Tseng C C, Yang S H, Hou K J, Wei S Y, Huang J K, Lin Y F, Lien C H, Li L J 2017 ACS Nano. 11 12817 Google Scholar
[44]	Yue Y, Feng Y, Chen J, Zhang D, Feng W 2017 J. Mater. Chem. C 5 5887 Google Scholar
[45]	Kim K S, Zhao Y, Jang H, Lee S Y, Kim J M, Kim K S, Ahn J H, Kim P, Choi J Y, Hong B H 2009 Nature 457 706 Google Scholar
[46]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347 Google Scholar
[47]	Vanderbilt D 1990 Phys. Rev. B 41 7892 Google Scholar
[48]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717 Google Scholar
[49]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[50]	Farmani H, Farmani A, Biglari Z 2020 Physica E 116 113730 Google Scholar
[51]	Ortmann F, Bechstedt F, Schmidt W G 2006 Phys. Rev. B 73 1550
[52]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005 Google Scholar
[53]	Chadi D J 1977 Phys. Rev. B 16 1746 Google Scholar
[54]	Rahm M, Hoffmann R, Ashcroft N W 2016 Chem. Eur. J. 22 14625 Google Scholar
[55]	Xie Y Z, Liu Y, Zhao Y D, Tsang Y H, Lau S P, Huang H T, Chai Y 2014 J. Mater. Chem. A 2 9142 Google Scholar
[56]	Yao L H, Cao M S, Yang H J, Liu X J, Fang X Y, Yuan J 2014 Comp. Mater. Sci. 85 179 Google Scholar
[57]	郭丽娟, 胡吉松, 马新国, 项炬 2019 物理学报 68 097101 Google Scholar Guo L J, Hu J S, Ma X G, Xiang J 2019 Acta Phys. Sin. 68 097101 Google Scholar
[58]	Cao M S, Wang X X, Zhang M, Shu J C, Cao W Q, Yang H J, Fang X Y, Yuan J 2019 Adv. Funct. Mater. 29 1807398 Google Scholar
[59]	危阳, 马新国, 祝林, 贺华, 黄楚云 2017 物理学报 66 087101 Google Scholar Wei Y, Ma X G, Zhu L, He H, Huang C Y 2017 Acta Phys. Sin. 66 087101 Google Scholar
[60]	Bjorkman T, Gulans A, Krasheninnikov A V, Nieminen R M 2012 Phys. Rev. Lett. 108 235502 Google Scholar
[61]	Du A, Sanvito S, Li Z, Wang D, Jiao Y, Liao T, Sun Q, Ng Y H, Zhu Z, Amal R, Smith S C 2012 J. Amer. Chem. Soc. 134 4393 Google Scholar
[62]	Zhou W, Zou X, Najmaei S, Liu Z, Shi Y, Kong J, Lou J, Ajayan P M, Yakobson B I, Idrobo J C 2013 Nano Lett. 13 2615 Google Scholar
[63]	Cao M S, Shu J C, Wang X X, Wang X, Zhang M, Yang H J, Fang X Y, Yuan J 2019 Ann. Der Phys. 531 1800390 Google Scholar
[64]	Zhang Y, Li H, Wang L, Wang H, Xie X, Zhang S L, Liu R, Qiu Z J 2015 Sci. Rep. 5 7938 Google Scholar

[1]	LIAO Yumin, CHEN Xumin, XU Huanglei, YI Shuisheng, WANG Hui, HUO Dexuan. Valley manipulation in WSeTe/CrI₃ van der Waals Het-erostructures: A first-principles study. Acta Physica Sinica, 2025, 74(9): . doi: 10.7498/aps.74.20241750
[2]	Liu Jun-Ling, Bai Yu-Jie, Xu Ning, Zhang Qin-Fang. First-principles study on electronic structure of GaS/Mg(OH)₂ heterostructure. Acta Physica Sinica, 2024, 73(13): 137103. doi: 10.7498/aps.73.20231979
[3]	Jiang Zhou, Jiang Xue, Zhao Ji-Jun. Electronic properties of two-dimensional kagome lattice based on transition metal phthalocyanine heterojunctions. Acta Physica Sinica, 2023, 72(24): 247502. doi: 10.7498/aps.72.20230921
[4]	Ding Jun, Wen Li-Wei, Li Rui-Xue, Zhang Ying. Control of electric properties of silicene heterostructure by reversal of ferroelectric polarization. Acta Physica Sinica, 2022, 71(17): 177303. doi: 10.7498/aps.71.20220815
[5]	Deng Lin-Mei, Si Jun-Shan, Wu Xu-Cai, Zhang Wei-Bing. Study of transition metal dichalcogenides/chromium trihalides van der Waals heterostructure by band unfolding method. Acta Physica Sinica, 2022, 71(14): 147101. doi: 10.7498/aps.71.20220326
[6]	Fang Xiao-Nan, Du Yan-Ling, Wu Chen-Yu, Liu Jing. First principle study of tuning metal-insulator transition and magnetic properties of (SrVO₃)₅/(SrTiO₃)₁ (111) heterostructures. Acta Physica Sinica, 2022, 71(18): 187301. doi: 10.7498/aps.71.20220627
[7]	Hao Guo-Qiang, Zhang Rui, Zhang Wen-Jing, Chen Na, Ye Xiao-Jun, Li Hong-Bo. Regulation and control of Schottky barrier in graphene/MoSe₂ heteojuinction by asymmetric oxygen doping. Acta Physica Sinica, 2022, 71(1): 017104. doi: 10.7498/aps.71.20210238
[8]	Yao Wen-Qian, Sun Jian-Zhe, Chen Jian-Yi, Guo Yun-Long, Wu Bin, Liu Yun-Qi. Controllable preparation and photoelectric applications of two-dimensional in-plane and van der Waals heterostructures. Acta Physica Sinica, 2021, 70(2): 027901. doi: 10.7498/aps.70.20201419
[9]	Bai Liang, Zhao Qi-Xu, Shen Jian-Wei, Yang Yan, Yuan Qing-Hong, Zhong Cheng, Sun Hai-Tao, Sun Zhen-Rong. Computational screening of photocathodes based on layered MXene coated Cs₃Sb heterostructures. Acta Physica Sinica, 2021, 70(21): 218504. doi: 10.7498/aps.70.20210956
[10]	Li Yong-Ning, Xie Yi-Qun, Wang Yin. Strain control of two-dimensional ferroelectric In₂Se₃/InSe vertical heterojunction energy band. Acta Physica Sinica, 2021, 70(22): 227701. doi: 10.7498/aps.70.20211158
[11]	Liu Chuan-Chuan, Hao Fei-Xiang, Yin Yue-Wei, Li Xiao-Guang. Photovoltaic effect and photo-assisted diode behavior in Pt/BiFeO₃/Nb-doped SrTiO₃ heterojunction. Acta Physica Sinica, 2020, 69(12): 127301. doi: 10.7498/aps.69.20200280
[12]	Long Hui, Hu Jian-Wei, Wu Fu-Gen, Dong Hua-Feng. Ultrafast pulse lasers based on two-dimensional nanomaterial heterostructures as saturable absorber. Acta Physica Sinica, 2020, 69(18): 188102. doi: 10.7498/aps.69.20201235
[13]	Zuo Bo-Min, Yuan Jian-Mei, Feng Zhi, Mao Yu-Liang. First-principles study of five isomers of two-dimensional GeSe under in-plane strain. Acta Physica Sinica, 2019, 68(11): 113103. doi: 10.7498/aps.68.20182266
[14]	Guo Li-Juan, Hu Ji-Song, Ma Xin-Guo, Xiang Ju. Interfacial interaction and Schottky contact of two-dimensional WS₂/graphene heterostructure. Acta Physica Sinica, 2019, 68(9): 097101. doi: 10.7498/aps.68.20190020
[15]	Li Xiao-Ying, Huang Can, Zhu Yan, Li Jin-Bin, Fan Ji-Yu, Pan Yan-Fei, Shi Da-Ning, Ma Chun-Lan. Dzyaloshinsky-Moriya interaction in -(Zn, Cr)S(111) surface: First principle calculations. Acta Physica Sinica, 2018, 67(13): 137101. doi: 10.7498/aps.67.20180342
[16]	Kang Hai-Yan, Hu Hui-Yong, Wang Bin, Xuan Rong-Xi, Song Jian-Jun, Zhao Chen-Dong, Xu Xiao-Cang. Analytic models for solid state plasma of Si/Ge/Si heterogeneous and lateral SPiN diode. Acta Physica Sinica, 2015, 64(23): 238501. doi: 10.7498/aps.64.238501
[17]	Zhang Li-Yong, Fang Liang, Peng Xiang-Yang. Tuning the electronic property of monolayer MoS2 adsorbed on metal Au substrate: a first-principles study. Acta Physica Sinica, 2015, 64(18): 187101. doi: 10.7498/aps.64.187101
[18]	Wu Mu-Sheng, Xu Bo, Liu Gang, Ouyang Chu-Ying. The effect of strain on band structure of single-layer MoS2: an ab initio study. Acta Physica Sinica, 2012, 61(22): 227102. doi: 10.7498/aps.61.227102
[19]	Quan Zhi-Jue, Sun Li-Zhong, Ye Zhen-Hua, Li Zhi-Feng, Lu Wei. Optimization design of the band profiles of HgCdTe heterojunctions. Acta Physica Sinica, 2006, 55(7): 3611-3616. doi: 10.7498/aps.55.3611
[20]	Liu Lu, Fan Guang-Han, Liao Chang-Jun, Cao Ming-De, Chen Gui-Chu, Chen Lian-Hui. Graded heterojunction in AlGaInP compound semiconductors and its application to HB-LED. Acta Physica Sinica, 2003, 52(5): 1264-1271. doi: 10.7498/aps.52.1264

Catalog

Vol. 69, Issue 11 - 2020-06-05

Metrics

Abstract views: 11830
PDF Downloads: 289
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板

Theoretical study on Schottky regulation of WSe₂/graphene heterostructure doped with nonmetallic elements

Abstract

Authors and contacts

Corresponding author: Ma Hao-Hao, mahaohao@stu.xaut.edu.cn ; Zhang Xian-Bin, zhangxianbin@xaut.edu.cn ;

FullText HTML

References

Cited By

Catalog

Metrics

Authors

Referees

About Journal

About

Search

Article

留言板

Theoretical study on Schottky regulation of WSe2/graphene heterostructure doped with nonmetallic elements

Abstract

Authors and contacts

Corresponding author: Ma Hao-Hao, mahaohao@stu.xaut.edu.cn ; Zhang Xian-Bin, zhangxianbin@xaut.edu.cn ;

FullText HTML

References

Cited By

Catalog

Metrics

Publishing process

Authors

Referees

About Journal

About

Theoretical study on Schottky regulation of WSe₂/graphene heterostructure doped with nonmetallic elements