Control of contact properties in ferroelectric heterojunction T-NbTe2/Ga2S3

SUN Zhixuan; ZHAO Changsong; CHENG Fang

doi:10.7498/aps.74.20241705

Abstract

A monolayer ferroelectric semiconductor, Ga₂S₃, has received extensive attention because of its outstanding ductility, extremely high carrier mobility and unique out-of-plane asymmetric polarization characteristics. In this work, T-NbTe₂/Ga₂S₃ ferroelectric heterojunctions are constructed using out-of-plane asymmetric polarization characteristics of Ga₂S₃. The structural stability, preparation possibility and electrical contact properties for various ferroelectric heterojunction T-NbTe₂/Ga₂S₃ ferroelectric heterojunctions with the different polarization directions of Ga₂S₃ are systematically studied by the first-principles calculations. It is found that heterojunctions T-NbTe₂/Ga₂S₃ exhibit sensitive responses to out-of-plane asymmetric polarization characteristics of Ga₂S₃. The two heterojunctions with the most stable energy, PD1 ($ \boldsymbol P_{\downarrow}$) and PU2 ($ \boldsymbol P_{\uparrow} $), in the intrinsic state form N-type and P-type Schottky contact, respectively. The polarization characteristics of the ferroelectric semiconductor Ga₂S₃ are dependent on the contact type of the Schottky barrier in the ferroelectric heterojunction T-NbTe₂/Ga₂S₃, which provides a practical approach for designing multifunctional Schottky devices. Specifically, the electrical contact depends on the external electric field. For the heterojunction, PD1 (and PU2), the contact can transition from Schottky contact to Ohmic contact at an electric field strength of +0.5 V/Å (+0.6 V/Å). Besides electric field, the contact properties of both heterojunctions PD1 and PU2 may also be tuned by an external biaxial strain. For the heterojunction, PD1, the contact can transition from Schottky contact to Ohmic contact at a biaxial strain tensile of 8%. And for the heterojunction, PU2, the contact can transition from P-type Schottky contact to N-type Schottky contact at a biaxial strain tensile of 2%, then from N-type Schottky contact to Ohmic contact at a strain tensile of 10%. These results provide a theoretical reference for designing two-dimensional ferroelectric nanodevices with high-performance electrical contact interfaces.

Keywords:

Authors and contacts

School of Physics and Electronic Science, Changsha University of Science & Technology, Changsha 410114, China

Corresponding author: CHENG Fang, chengfang@csust.edu.cn

Funds: Project supported by the Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, Changsha University of Science and Technology, China.

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References

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Cited By

图 1 单层原子结构　(a) T-NbTe₂, (b) Ga₂S₃ (极化向下)和(c) Ga₂S₃ (极化向下)的正视图和侧视图. 红色箭头表示极化方向. 单层(d) T-NbTe₂和(e) Ga₂S₃能带结构

Figure 1. Top-view and side-view of single-layer atomic structures: (a) T-NbTe₂; (b) Ga₂S₃ (polarized downward); (c) Ga₂S₃ (polarized upward). The red arrow indicates the polarization direction. Energy band structures of single layers: (d) T-NbTe₂; (e) Ga₂S₃.

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图 2 (a)异质结的6种堆垛方式, 阴影为两种最稳定的堆垛结构; (b)优化后各堆垛的结合能(柱状图)以及层间距(蓝色点); (c) PD1和PU2的电子定位函数

Figure 2. (a) The six stacking sequences of heterojunctions, with the shaded ones representing the two most stable stacking structures; (b) pptimized binding energy (presented as a bar chart) and interlayer spacing (blue dots) for each stacking sequence; (c) the electron localization function of PD1 and PU2.

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图 3 300 K的(a) PD1和(b) PU2的AIMD模拟; (c) PD1和(d) PU2的声子谱

Figure 3. AIMD simulation of at 300 K (a) PD1 and (b) PU2; the phonon spectra of (c) PD1 and (d) PU2.

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图 4 (a)异质结PD1和PU2的投影能带结构; (b)异质结PD1和PU2的空间电荷密度差. 插图中红色(蓝色)表示电子积累(消耗), 等值面设为0.0005 e/Å³

Figure 4. (a) Projected band structures of heterojunctions PD1 and PU2; (b) the spatial charge density difference for heterojunctions PD1 and PU2. In the illustration, the red (blue) represent electron accumulation (depletion), and the isosurface is set to 0.0005 e/Å³

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图 5 (a) PD1和PU2的肖特基势垒高度随外加电场的变化曲线; (b) 异质结PD1在外加电场下的能带结构; (c) 异质结PU2在外加电场下的能带结构. 红色表示Ga₂S₃, 蓝绿色表示T-NbTe₂

Figure 5. (a) Variation curves of the Schottky barrier height of PD1 and PU2 with the applied electric field; (b) band structure of the heterojunction PD1 under the applied electric field; (c) band structure of the heterojunction PU2 under the applied electric field. The red lines represent Ga₂S₃, and the cyan lines represent T-NbTe₂.

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图 6 (a)异质结PD1和PU2的肖特基势垒高度随双轴应变的变化曲线; (b)异质结PD1在应变下的能带结构; (c)异质结PU2在应变下的能带结构. 红色表示Ga₂S₃, 蓝绿色表示T-NbTe₂

Figure 6. (a) Trend of SBH of heterojunction PD1 and PU2 with the biaxial strain; (b) band structure of the heterojunction PD1 under strains; (c) band structure of the heterojunction PU2 under strain. The red lines represent Ga₂S₃, and the cyan lines represent T-NbTe₂.

DownLoad: Full-Size Img PowerPoint

DownLoad: Full-Size Img PowerPoint

[1]	Li Z H, Han J N, Cao S G, Zhang Z H 2023 Appl. Surf. Sci. 636 157766 Google Scholar
[2]	Zheng Y, Gao J, Han C, Chen W 2021 Cell Rep. Phys. Sci. 2 100298 Google Scholar
[3]	Chen S Y, Wang S, Wang C, Wang Z C, Liu Q 2022 Nano Today 42 101372 Google Scholar
[4]	Zheng S, Lu H C, Liu H, Liu D M, Robertson J 2019 Nanoscale 11 4811 Google Scholar
[5]	Chhowalla M, Jena D, Zhang H 2016 Nat. Rev. Mater. 1 16052 Google Scholar
[6]	Allain A, Kang J, Banerjee K, Kis A 2015 Nat. Mater. 14 1195 Google Scholar
[7]	Nguyen H T, Obeid M M, Bafekry A, Idrees M, Vu T V, Phuc H V, Hieu N N, Hoa L T, Amin B, Nguyen C V 2020 Phys. Rev. B 102 075414 Google Scholar
[8]	Cao L M, Ang Y S, Wu Q Y, Ang L K 2019 Appl. Phys. Lett. 115 241601 Google Scholar
[9]	Zheng Y L, Tang X, Wang W L, Jin L, Li G Q 2021 Adv. Funct. Mater. 31 2008307 Google Scholar
[10]	Jastrzebskia C, Jastrzebskib D J, Kozaka V, Pietakb K, Wierzbicki M, Gebicki W 2019 Mater. Sci. Semicond. Process. 94 80 Google Scholar
[11]	Dénoue K, Cheviré F, Calers C, Verger L, Coq D L, Calvez L 2020 J. Solid State Chem. 292 121743 Google Scholar
[12]	Zhang G T, Lu K J, Wang Y F, Wang H W, Chen Q 2022 Phys. Rev. B 105 235303 Google Scholar
[13]	Liu X H, Mao Y L 2024 Appl. Phys. Lett. 125 043102 Google Scholar
[14]	Khusayfan N M, Khanfar H K 2018 Results Phys. 10 332 Google Scholar
[15]	Khusayfan N M, Qasrawi A F, Khanfar H K 2018 Results Phys. 8 1239 Google Scholar
[16]	Shang X X, Zhang Y L, Li T, Zhang H N, Zou X F, Wageh S, Al-Ghamdi A A, Zhang H, Si S H, Li D W 2024 J. Materiomics 10 355 Google Scholar
[17]	Dong J Z, Li C S, Yang J, Chen B B, Song H J, Chen J S, Peng W X 2016 Cryst. Res. Technol. 51 671 Google Scholar
[18]	Suonan Z X, Wu H X, Mi S, Xu H, Xu H W, Zhang H Y, Pang F 2024 J. Cryst. Growth 648 127891 Google Scholar
[19]	Behera S K, Ramamurthy P C 2024 New J. Chem 48 15493 Google Scholar
[20]	Ataca C, Şahin H, Ciraci S 2012 J. Phys. Chem. C 116 8983 Google Scholar
[21]	Li H, ZhangY F, Liu F B, Lu J 2024 Nanoscale 16 18005 Google Scholar
[22]	Fang S B, Li Q H, Yang C, Wu B C, Liu S Q, Yang J, Ma J C, Yang Z M, Tang K C, Lu J 2023 Phys. Rev. Mater. 7 084412 Google Scholar
[23]	Han J N, Cao S G, Li Z H, Zhang Z H 2023 J. Phys. D: Appl. Phys. 56 045002 Google Scholar
[24]	Xu Y H, Han J N, Li Z H, Zhang Z H 2023 J. Phys. D: Appl. Phys. 56 365504 Google Scholar
[25]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401 Google Scholar
[26]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[27]	Troullier N, Martins J L 1991 Phys. Rev. B 43 1993 Google Scholar
[28]	Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P, Sánchez-Portal D 2002 J. Phys. Condens Matter 14 2745 Google Scholar
[29]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[30]	Xu Z, Luo W D, Guo S Y, Liu S Z 2024 ACS Appl. Mater. Interfaces 16 40123 Google Scholar
[31]	Ramezani H R, Şaşıoğlu E, Hadipour H, Soleimani H T, Friedrich C, Blügel S, Mertig I 2024 Phys. Rev. B 109 125108 Google Scholar
[32]	Fu C F, Sun J Y, Luo Q Q, Li X X, Hu W, Yang J L 2018 Nano Lett. 18 6312 Google Scholar
[33]	Hieu N N, Phuc H V, Kartamyshev A I, Vu T V 2022 Phys. Rev. B 105 075402 Google Scholar
[34]	Jin H, Wei T, Huang B 2024 Nano Lett. 24 10892
[35]	Xia J L, Gu Y X, Mai J, Hu T Y, Wang Q K, Xie C, Wu Y K, Wang X 2023 Heliyon 9 20619 Google Scholar
[36]	Sun N, Qi S M, Zhou B Z, Mi W B, Wang X C 2021 J. Alloys Compd. 875 160048 Google Scholar
[37]	Tuckerman M, Berne B J, Martyna G J 1992 J. Chem. Phys. 97 1990 Google Scholar
[38]	Zhao C S, Li Z H, Zhang Z H 2024 Appl. Surf. Sci. 672 160859 Google Scholar
[39]	Wang Q H, Li H, Si L N, Dou Z L, Yan H J, Yang Y, Liu F B 2023 Mater. Today Commun. 35 105724
[40]	Zhang W X, Yin Y, He C 2020 Phys. Chem. Chem. Phys. 22 26231 Google Scholar
[41]	Li Z H, Han J N, Cao S G, Zhang Z H 2023 Appl. Surf. Sci. 614 156095 Google Scholar
[42]	Nguyen C V, Idrees M, Phuc H V, Hieu N N, Binh N T, Amin B, Vu T V 2020 Phys. Rev. B 101 235419 Google Scholar
[43]	Vicario C, Monoszlai B, Hauri C P 2014 Phys. Rev. Lett. 112 213901 Google Scholar

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Control of contact properties in ferroelectric heterojunction T-NbTe₂/Ga₂S₃