Regulation and mechanism of graphene electrode bending on negative differential resistance of 2-phenylpyridine molecular devices

Xing Hai-Ying; Zhang Zi-Han; Wu Wen-Jing; Guo Zhi-Ying; Ru Jin-Dou

doi:10.7498/aps.72.20221212

Abstract

Combining non-equilibrium Green’s function with density functional theory, we study the electronic transport properties of the molecular devices comprised of 2-phenylpyridine and zigzag graphene nanoribbon (ZGNR) electrodes. The I-V characteristics and transmission coefficients under external voltage biases are analyzed, and the results show that the negative differential resistance (NDR) is effectively adjusted by the bending of ZGNR electrode, which reduces the peak voltage (V_p) and increases the peak-valley ratio (PVR) of the device. When the electrode bending angle is 15°, the PVR of device M2 is a maximum value of 12.84 and V_p is 0.1 V, which is low enough for practical applications. The transmission spectra, the density of states and the real-space scattering state distribution at E_f of device under zero bias explain that the weaker coupling between the molecules and the electrodes is caused by the bending of the ZGNR electrode, which might be responsible for the adjustability of NDR. The analysis shows that the bending of the electrode changes the electronic structure between the 2-phenylpyridine molecule and the ZGNR electrode, and then changes the wave functions overlap between them, the coupling between the molecule and the electrodes gets weaker. An external bias can induce the level to shift. The transmission coefficient for the weaker coupling between the molecules. The electrodes can fluctuate wildly from level to level, and large NDR effect under very low bias is obtained with the variation of external bias. Therefore, for highly symmetric molecular devices, the electronic transport properties can be effectively adjusted by changing the coupling between the central molecule and the electrodes. Our investigations indicate that the 2-phenylpyridine molecular device with ZGNR electrodes may have potential applications in the field of low-power dissipation molecules device.

Keywords:

Authors and contacts

1.
School of Electronic and Information Engineering, Tiangong University, Tianjin 300387, China
2.
Multi-discipline Research Center, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
3.
Engineering Research Center of High Power Solid State Lighting Application System, Tianjin 300387, China
4.
Hongzhiwei Technology (Shanghai) Co. Ltd., Shanghai 200120, China

Corresponding author: Guo Zhi-Ying, zyguo@ihep.ac.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11475212, 11505211, 61204008)

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References

[1]	Joachim C, Gimzewski J K, Aviram A 2000 Nature 408 541 Google Scholar
[2]	Shi X Q, Zheng X H, Dai Z X, Wang Y, Zeng Z 2005 J. Phys. Chem. B 109 3334 Google Scholar
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[16]	Wang Q, Li J W, Wang B, Nie Y H 2018 Front. Phys. 13 138501 Google Scholar
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[42]	Shen L, Zeng M, Yang S W, Zhang C, Wang X, Feng Y 2010 J. Am. Chem. Soc. 132 11481 Google Scholar
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[44]	Jalabert R A, Stone A D, Alhassid Y 1992 Phys. Rev. Lett. 68 3468 Google Scholar

Cited By

图 1 2-苯基吡啶分子器件结构图, 图中所示θ为石墨烯电极弯折角度

Figure 1. Structure diagram of the 2-phenylpyridine molecular device, θ represented to the bending angle of the graphene electrode.

DownLoad: Full-Size Img PowerPoint

图 2 器件M1−M4的I-V特性曲线图

Figure 2. I-V characteristic curves of device M1−M4.

DownLoad: Full-Size Img PowerPoint

图 3 器件M1—M4在偏置电压为+0.1 V, +0.2 V, +0.5 V, +0.6 V, +0.8 V和+1.0 V时的透射谱图, 红色虚线为E_f能级, 蓝色线为偏压窗区间

Figure 3. Transmission spectra of M1−M4 under the bias voltage of +0.1 V, +0.2 V, +0.5 V, +0.6 V, +0.8 V and +1.0 V, the red dashed line represented to the Fermi level, the blue line represented to the bias window interval.

DownLoad: Full-Size Img PowerPoint

图 4 平衡态下(V_b = 0)器件M1—M4的透射谱图, 红色虚线为E_f能级

Figure 4. Transmission spectra of device M1−M4 under zero bias (V_b = 0), the red dotted line represented to the Fermi level.

DownLoad: Full-Size Img PowerPoint

图 5 平衡态下(V_b = 0)器件M1—M4的态密度图(a)及E_f处的实空间散射态分布图(b)

Figure 5. Density of states (a) and the real-space scattering states distribution at E_f (b) under zero bias (V_b = 0) of device M1−M4.

DownLoad: Full-Size Img PowerPoint

表 1 器件M1−M4的I_p, I_v, PVR和V_p

Table 1. I_p, I_v, PVR and V_p of devices M1−M4.

器件	I_p/μA	I_v/μA	PVR	V_p/V	负阻特性电压区间
M1	1.73	0.83	2.08	0.6	[+0.6 V, +1.0 V]
M2	1.67	0.13	12.84	0.1	[+0.1 V, +0.5 V]
M3	1.60	0.31	5.16	0.2	[+0.2 V, +0.6 V]
M4	0.99	0.17	5.82	0.1	[+0.1 V, +0.6 V]

DownLoad: CSV

表 2 平衡态下器件电极和中心分子在E_f处投影态密度值及其在总态密度降低值的贡献

Table 2. Projected density of states under zero bias (value and percentage in M1−M4) on electrode and 2-phenylpyridine at E_f.

器件	总态密度		ZGNR电极态密度		吡啶分子态密度		态密度降低值的贡献
器件	原值	较M1降低值	原值	较M1降低值	原值	较M1降低值	ZGNR电极	吡啶分子
M1	1520.7666	—	1423.8923	—	96.8743	—	—	—
M2 (M1-M2)	998.2693	522.4973	933.4124	490.4799	64.8569	32.0174	93.9%	6.12%
M3 (M1-M3)	830.7494	690.0172	771.0848	652.8075	59.6646	37.2097	94.6%	5.39%
M4 (M1-M4)	763.5156	757.251	702.3966	721.4957	61.119	35.7553	95.2%	4.72%

DownLoad: CSV

表 3 器件M1—M4在零偏压、+0.1 V, +0.2 V, +0.6 V和+1.0 V下散射态实空间分布图, 色坐标参考图5(b)

Table 3. Real-space scattering state distribution of devices M1−M4 under zero bias, +0.1 V, +0.2 V, +0.6 V and +1.0 V, all the figures share the same color bar given in Fig. 5(b).

器件	V_b = 0 V	V_b = 0.1 V	V_b = 0.2 V	V_b = 0.5 V(M2) V_b = 0.6 V (M1, M3, M4)	V_b = 1.0 V
M1
M2
M3
M4

DownLoad: CSV

map

[1]	Joachim C, Gimzewski J K, Aviram A 2000 Nature 408 541 Google Scholar
[2]	Shi X Q, Zheng X H, Dai Z X, Wang Y, Zeng Z 2005 J. Phys. Chem. B 109 3334 Google Scholar
[3]	Wang S C, Lu W C, Zhao Q Z, Bernholc J 2006 Phys. Rev. B 74 195430 Google Scholar
[4]	Guo C, Wang K, Zerah Harush E, Hamill J, Wang B, Dubi Y, Xu B Q 2016 Nat. Chem. 8 484 Google Scholar
[5]	Ryu T, Lansac Y, Jang Y H 2017 Nano Lett. 17 4061 Google Scholar
[6]	Lyo I W, Avouris P 1989 Science 245 1369 Google Scholar
[7]	Kaneda M M, Messer K S, Ralainirina N, Li H, Leem C J, Gorjestani S, Woo G, Nguyen A V, Figueiredo C C, Foubert P, Schmid M C, Pink M, Winkler D G, Rausch M, Palombella V J, Kutok J, McGovern K, Frazer K A, Wu X, Karin M, Sasik R, Cohen E E W, Varner J A 2016 Nature 539 437 Google Scholar
[8]	Long M Q, Chen K Q, Wang L L, Zou B S, Shuai Z 2007 Appl. Phys. Lett. 91 233512 Google Scholar
[9]	Yuan S D, Wang S Y, Mei Q B, Ling Q D, Wang L H, Huang W 2014 J. Phys. Chem. C 118 617 Google Scholar
[10]	Mathews R H, Sage J P, Sollner T C L G, Calawa S D, Chen C L, Mahoney L J, Maki P A, Molvar K M 1999 Proc. IEEE 87 596 Google Scholar
[11]	Broekaert T P E, Brar B, van der Wagt J P A, Seabaugh A C, Morris F J, Moise T S, Beam E A, Frazier G A 1998 IEEE J. Solid-State Circuits 33 1342 Google Scholar
[12]	Brown E R, Söderström J R, Parker C D, Mahoney L J, Molvar K M, McGill T C 1991 Appl. Phys. Lett. 58 2291 Google Scholar
[13]	Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550 Google Scholar
[14]	Li J, Duan Y, Zhou Y, Li T, Zhao Z, Yin L W, Li H 2017 RSC Adv. 7 53696 Google Scholar
[15]	Zhang J, Qin Z, Yao K L 2017 Chem. Phys. Lett. 688 89 Google Scholar
[16]	Wang Q, Li J W, Wang B, Nie Y H 2018 Front. Phys. 13 138501 Google Scholar
[17]	Min Y, Zhong C G, Yang P P, Yao K L 2018 J. Phys. Chem. Solids 119 238 Google Scholar
[18]	Yao A L, Dong Y J, Wang X F, Liu Y S 2019 Appl. Nanosci. 9 143 Google Scholar
[19]	Yang Z X, Pan J L, Cheng X, Xiong X, Ouyang F P 2019 J. Appl. Phys. 126 104501 Google Scholar
[20]	Berg J, Bengtsson S, Lundgren P 2000 Solid-State Electron. 44 2247 Google Scholar
[21]	Chen W, Li H, Widawsky J R, Appayee C, Venkataraman L, Breslow R 2014 J. Am. Chem. Soc. 136 918 Google Scholar
[22]	Mahendran A, Gopinath P, Breslow R 2015 Tetrahedron Lett. 56 4833 Google Scholar
[23]	Xu B, Tao N J J 2003 Science 301 1221 Google Scholar
[24]	Marmolejo-Tejada J M, Velasco-Medina J 2016 Microelectron. J. 48 18 Google Scholar
[25]	Celis A, Nair M N, Taleb-Ibrahimi A, Conrad E H, Berger C, de Heer W A, Tejeda A 2016 J. Phys. D Appl. Phys. 49 143001 Google Scholar
[26]	Capozzi B, Xia J, Adak O, Dell E J, Liu Z F, Taylor J C, Neaton J B, Campos L M, Venkataraman L 2015 Nat. Nanotechnol. 10 522 Google Scholar
[27]	Van Dyck C, Geskin V, Cornil J 2014 Adv. Funct. Mater. 24 6154 Google Scholar
[28]	Li J, Li T, Zhou Y, Wu W K, Zhang L N, Li H 2016 Phys. Chem. Chem. Phys. 18 28217 Google Scholar
[29]	Zang J, Ryu S, Pugno N, Wang Q, Tu Q, Buehler M J, Zhao X 2013 Nat. Mater. 12 321 Google Scholar
[30]	Lee S M, Kim J H, Ahn J H 2015 Mater. Today 18 336 Google Scholar
[31]	Xie Y, Chen Y, Wei X L, Zhong J 2012 Phys. Rev. B 86 195426 Google Scholar
[32]	Song Q C, An M, Chen X D, Peng Z, Zang J F, Yang N 2016 Nanoscale 8 14943 Google Scholar
[33]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[34]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[35]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407 Google Scholar
[36]	Landauer R 1970 Philos. Mag. 21 863 Google Scholar
[37]	Büttiker M 1988 Phys. Rev. B 38 9375 Google Scholar
[38]	Datta S 1995 Electronic Transport in Mesoscopic Systems (Cambridge: Cambridge University Press) pp117–174
[39]	Pshenichnyuk I A, Coto P B, Leitherer S, Thoss M 2013 J. Phys. Chem. Lett. 4 809 Google Scholar
[40]	Stokbro K, Taylor J, Brandbyge M, Mozos J L, Ordejón P 2003 Comput. Mater. Sci. 27 151 Google Scholar
[41]	Thygesen K S, Jacobsen K W 2005 Chem. Phys. 319 111 Google Scholar
[42]	Shen L, Zeng M, Yang S W, Zhang C, Wang X, Feng Y 2010 J. Am. Chem. Soc. 132 11481 Google Scholar
[43]	Wang S D, Sun Z Z, Cue N, Xu H Q, Wang X R 2002 Phys. Rev. B 65 125307 Google Scholar
[44]	Jalabert R A, Stone A D, Alhassid Y 1992 Phys. Rev. Lett. 68 3468 Google Scholar

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