Strain engineering of electronic structure and mechanical switch device for edge modified Net-Y nanoribbons

Xu Yong-Hu; Deng Xiao-Qing; Sun Lin; Fan Zhi-Qiang; Zhang Zhen-Hua

doi:10.7498/aps.71.20211748

Abstract

Net-Y is a new two-dimensional carbon structure, which has attracted research interest recently. Here, we study the relevant AB-type ribbons with edge modification, focusing on their strain controlling effects on their electronic structure and device characteristics. Intrinsic ribbons are metallic, but hydrogen or oxygen termination can transform them into semiconductors. Applying strain can effectively control the band gap size, resulting in a transition from an indirect band gap to a smaller direct band gap under appropriate strain, favorably to light absorbing. Strain can also change the work function of ribbons, especially for compressive strains, the work function is lowered significantly, which is beneficial to the improving of the field emission behaviors of ribbons. The analysis demonstrates that the change in band gap size is closely related to the variation of bonding and non-bonding composition between atoms with strain, while the change of work function is due to the variation of the attraction force and repulsion force between atoms upon strain. More interestingly, the strain can significantly regulates the I-V characteristic of device based on related ribbons. Therefore, a strain-gated mechanical switch with a very high current switching ratio I_on/I_off can be obtained by making it reversibly work between the “on” and “off” states with stretching and compressing ribbons, which is of great significance in developing the logic circuits for flexible wearable electronic devices.

Keywords:

Authors and contacts

Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Zhang Zhen-Hua, zhzhang@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61771076, 12074046), the Natural Science Foundation of Hunan Province, China (Grant Nos. 2020JJ4625, 2021JJ30733), the Scientific Research Fund of Education Department of Hunan Province, China (Grant No. 19A029), and the Postgraduate Scientific Research Innovation Project of Hunan Province, China (Grant No. CX20210824).

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References

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Cited By

图 1 (a) 2维net-Y结构, 考虑沿x轴方向裁剪, 绿色标记为A型边缘, 蓝色标记为B型边缘; (b) H-AB(10)纳米带; (c) O-AB(10)纳米带; (d) 三种模型的ELF, 等值面取为0.2 |e| Å^–3; (e)热稳定性BOMD模拟结果

Figure 1. (a) 2D net-Y structure; (b) H-AB(10) nanoribbon; (c) O-AB(10) nanoribbon; (d) the ELF to measure the probability to find electrons in a certain space, the isosurface is set as 0.2 |e| Å^–3; (e) BOMD simulation results for test thermal stability.

DownLoad: Full-Size Img PowerPoint

图 2 (a) 纳米带能带结构; (b) 纳米带态密度和投影态密度分布; (c)—(e) 纳米带LCB及HVB子能带的部分电荷密度, 等值面为0.05 |e| Å^–3; (f) 纳米带拉伸及压缩应变示意图, d₁, d₂, d₃及Θ₁, Θ₂为边缘键长及键角

Figure 2. (a) Band structure; (b) the density of states and the atom-projected density of states; (c)–(e) the partial charge density of LCB and HVB, the isosurface is set as 0.05 |e| Å^–3; (f) schematic of stretched and compressed nanoribbons. The bond lengths (angles) related to edge carbon atoms and their adjacent ones are marked as d₁, d₂, and d₃ (Θ₁ and Θ₂), respectively.

DownLoad: Full-Size Img PowerPoint

图 3 (a), (b) 边修纳米带能带结构的应变调控效应; (c), (d) 边修饰纳米带带隙和应变能随应变变化; (e), (f) 边修饰纳米带边缘键长及键角随应变变化

Figure 3. The band structure versus strain for H-AB(10) (a) and O-AB(10) (b); the band gap and strain energy under different strains for H-AB(10) (c) and O-AB(10) (d); the evolution of edge-atomic bond lengths and bond angles with different strains for H-AB(10) (e) and O-AB(10) (f).

DownLoad: Full-Size Img PowerPoint

图 4 (a), (b) 边修饰纳米带功函数随应变变化; (c), (d) 每一个H 和O外层平均电子数目随随应变变化; (e) 有效质量与应变变化关系; (f) H-AB(10)的VBM及CBM在几个典型应变值下的Bloch态, 等值面为0.1 |e| Å^–3

Figure 4. (a), (b) Work function of edge-modified nanoribbons under different strains; (c), (d) the average number of electrons for H and O atoms under different strains; (e) the effective mass versus strain; (f) the VBM and CBM Bloch states for H-AB (10) under several typical strains, the isosurface is set as 0.1 |e| Å^–3.

DownLoad: Full-Size Img PowerPoint

图 5 (a) 基于边修饰纳米带的双探针器件模型; (b), (c) 器件的I-V特性; (d), (e) H-AB(10)器件在“开”和“关”态时费米能级上的透射本征透, 等值面为0.02 |e| Å^–3

Figure 5. (a) Two-probe device model based on edge-modified nanoribbons; (b), (c) the I-V characteristics of the devices; (d), (e) the transmission eigenstates at the Fermi level, the isosurface is set as 0.02 |e| Å^–3.

DownLoad: Full-Size Img PowerPoint

[1]	Hirsch A 2010 Nat. Mater. 9 868 Google Scholar
[2]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[3]	Fischer J, Trauzettel B, Loss D 2009 Phys. Rev. B 80 155401 Google Scholar
[4]	Zeng YJ, Feng Y X, Tang L M, Chen K Q 2021 Appl. Phys. Lett. 118 183103 Google Scholar
[5]	Yan Q M, Huang B, Yu J, Zheng F W, Zang J, Wu J, Gu B L, Liu F, Duan W H 2007 Nano Lett. 7 1469 Google Scholar
[6]	Son Y W, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803 Google Scholar
[7]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347 Google Scholar
[8]	Choi S M, Jhi S H, Son Y W 2010 Phys. Rev. B 81 081407 Google Scholar
[9]	Pisani L, Chan J A, Montanari B, Harrison N M 2007 Phys. Rev. B 75 064418 Google Scholar
[10]	Tang Y N, Chen W G, Wang Z W, Zhao G, Cui Y Q, Dai X Q 2020 Appl. Surf. Sci. 530 147178 Google Scholar
[11]	Zhang S L, Wang N, Liu S G, Huang S P, Zhou W H, Cai B, Xie M Q, Yang Q, Chen X P, Zeng H B 2016 Nanotechnology 27 274001 Google Scholar
[12]	Liu Y, Wang G, Huang Q S, Guo L W, Chen X L 2012 Phys. Rev. Lett. 108 225505 Google Scholar
[13]	Liu Q, Li J, Wu D, Deng X, Zhang Z, Fan Z, Chen K 2021 Phys. Rev. B 104 045412 Google Scholar
[14]	Li X Y, Wang Q, Jena P 2017 Phys. Chem. Lett. 8 3234 Google Scholar
[15]	Zhang S H, Zhou J, Wang Q, Chen X S, Kawazoe Y, Jena P 2015 PNAS 112 2372 Google Scholar
[16]	Aierken Y, Leenaerts O, Peeters F M 2016 Phys. Rev. B 94 155410 Google Scholar
[17]	Wang Z H, Zhou X F, Zhang X M, Zhu Q, Dong H F, Zhao M W, Oganov A R 2015 Nano Lett. 15 6182 Google Scholar
[18]	Malko D, Neiss C, Vines F, Gorling A 2012 Phys. Rev. Lett. 108 086804 Google Scholar
[19]	Liu M Z, Liu M X, She L M, Zha Z Q, Pan J L, Li T, He Y Y, Cai Z Y, Qiu X H, Zhong D Y 2017 Nat. Commun. 8 14924 Google Scholar
[20]	Rong J, Dong H C, Feng J, Wang X, Zhang Y N, Yu X H, Zhan Z L 2018 Carbon 135 21 Google Scholar
[21]	Liu J W, Yu G T, Huang X R, Chen W 2020 2D Mater. 7 015015
[22]	Wang Y H, Zhang K, Ren S L, Li C G, Huang X, Yang Z H 2019 Chem. Phys. Lett. 734 136733 Google Scholar
[23]	Son Y W, Cohen M L, Louie S G 2006 Physical Review Letters 97 216803
[24]	Wakabayashi K, Sasaki K, Nakanishi T, Enoki T, Technol S 2010 Sci. Technol. Adv. Mater. 11 054504 Google Scholar
[25]	Wakabayashi K, Takane Y, Yamamoto M, Sigrist M 2009 New J. Phys. 11 095016 Google Scholar
[26]	Zhao T, Fan Z Q, Zhang Z H, Zhou R L 2019 J. Phys. D:Appl. Phys. 52 475301 Google Scholar
[27]	Niu L L, Fu H Y, Suo Y Q, Sun F, Wang S S, Zhang G P, Wang C K, Li Z L 2021 Physica E 128 114542 Google Scholar
[28]	Fu H Y, Sun F, Liu R, Bi J J, Wang C K, Li Z L 2019 Phys. Lett. A 383 867 Google Scholar
[29]	Hu J K, Zhang Z H, Fan Z Q, Zhou R L 2019 Nanotechnology 30 485703 Google Scholar
[30]	Hu J K, Fan Z Q, Zhang Z H, Zhang H 2020 J. Phys. D:Appl. Phys. 53 485001 Google Scholar
[31]	Brandbyge M, Mozos J, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401 Google Scholar
[32]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407 Google Scholar
[33]	Fan Z Q, Zhang Z H, Yang S Y 2020 Nanoscale 12 21750 Google Scholar
[34]	李野华, 范志强, 张振华 2019 物理学报 68 198503 Google Scholar Li Y H, Fan Z Q, Zhang Z H 2019 Acta Phys. Sin. 68 198503 Google Scholar
[35]	Datta S 1995 Electronic Transport in Mesoscopic System (Cambridge: Cambridge University Press)
[36]	Xue Y, Ratner M A 2003 Phys. Rev. B 68 115406 Google Scholar
[37]	Xue Y, Datta S, Ratner M A 2003 Chem. Phys. 281 151
[38]	Landauer R 1970 Philos. Mag. 21 863 Google Scholar
[39]	Zhang Z H, Guo C, Kwong D J, Li J, Deng X Q, Fan Z Q 2013 Adv. Funct. Mater. 23 2765 Google Scholar
[40]	Li Z L. Bi J J, Liu R, Yi X H, Fu H Y, Sun F, Wei M Z, Wang C K 2017 Chin. Phys. B 26 098508 Google Scholar
[41]	孙峰, 刘然, 索雨晴, 牛乐乐, 傅焕俨, 季文芳, 李宗良 2019 物理学报 68 178502 Google Scholar Sun F, Liu R, Suo Y Q, Niu L L, Fu H Y, Ji W F, Li Z L 2019 Acta Phys. Sin. 68 178502 Google Scholar
[42]	索雨晴, 刘然, 孙峰, 牛乐乐, 王双双, 刘琳, 李宗良 2020 物理学报 69 208502 Google Scholar Suo Y Q, Liu R, Sun F, Niu L L, Liu L, Wang S S, Li Z L 2020 Acta Phys. Sin. 69 208502 Google Scholar
[43]	Dong Q X, Hu R, Fan Z Q, Zhang Z H 2018 Carbon 130 206 Google Scholar
[44]	Luo A Y, Hu R, Fan Z Q, Zhang H L, Yuan J H, Yang C H, Zhang Z H 2017 Org. Electron. 51 277 Google Scholar
[45]	Souza F A, Amorim R G, Prasongkit J, Scopel W L, Scheicher R H, Rocha A R 2018 Carbon 129 803 Google Scholar
[46]	Wang D, Zhang Z H, Deng X Q, Fan Z Q, Tang G P 2016 Carbon 98 204 Google Scholar
[47]	Li Z L, Zou B, Wang C K 2006 Phys. Rev. B 73 075326 Google Scholar
[48]	Yi X H, Liu R, Bi J J, Jiao Y, Wang C K, Li Z L 2016 Chin. Phys. B 25 128503

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