Covalent coupling of DNA bases with graphene nanoribbon electrodes: Negative differential resistance, rectifying, and thermoelectric performance

doi:10.1088/1674-1056/aba9bf

Abstract

By applying nonequilibrium Green’s functions in combination with the density-functional theory, we investigate the electronic, thermal, and thermoelectric properties of four kinds of bases in DNA perpendicularly coupling between two ZGNR electrodes. The results show that the electron transport is highly sensitive to different base-ZGNR coupling geometries, and the system can present large rectifying and negative differential resistance effects. Moreover, the fluctuations of electronic transmission and super-low thermal conductance result in significant enhancement of the thermoelectric figure of merit (ZT): the ZT will be over 1.4 at room temperature, and over 1.6 at 200 K. The results show that the base-ZGNR coupling devices can present large rectifying, negative differential resistance, and enhanced thermoelectric effects.

Keywords: DNA bases graphene electron transport phonon transport thermoelectric performance

Received: 16 June 2020
Revised: 18 July 2020
Accepted manuscript online: 28 July 2020

PACS:	68.65.-k	(Low-dimensional, mesoscopic, nanoscale and other related systems: structure and nonelectronic properties)
	44.10.+i	(Heat conduction)
	65.80.Ck	(Thermal properties of graphene)
	81.05.ue	(Graphene)

Corresponding Authors: ^†Corresponding author. E-mail: shtan@csuft.edu.cn

About author:

†Corresponding author. E-mail: shtan@csuft.edu.cn

‡Corresponding author. E-mail: xiaofangpeng11@163.com

* Project supported by the National Natural Science Foundation of China (Grant Nos. 11704417 and 11247030), the Natural Science Foundation of Hunan Province, China (Grant No. 2019JJ40532), and the Talent Introducing Foundation of Central South University of Forestry and Technology (Grant No. 1040160).

Cite this article:

Peng-Peng Zhang(张鹏鹏), Shi-Hua Tan(谭仕华)†, Xiao-Fang Peng(彭小芳)‡, and Meng-Qiu Long(龙孟秋) Covalent coupling of DNA bases with graphene nanoribbon electrodes: Negative differential resistance, rectifying, and thermoelectric performance 2020 Chin. Phys. B 29 106801

Fig. 1.

Schematic diagram of three kinds of base-ZGNR coupling devices (the bases are all sandwiched perpendicularly between two infinite N-ZGNR electrodes): (a) the base is parallel to the zigzag edges and the zigzag edges keep perfect in the structures (N-AGNR-I-(a)), (b) the base is parallel to the zigzag edges and the zigzag edges are disconnected in the scattering region (N-AGNR-I-(b)), (c) the base is vertically to the zigzag edges, and the left and right electrodes are non-coplanar (N-AGNR-I-(c)).

Fig. 2.

Descriptions of the currents as a function of the applied bias of N-AGNR-I-(j). Purple solid, red solid, dashed, dotted, and dash-dotted curves in panels (a)–(f) correspond to the structures of pristine N-ZGNR, N-ZGNR-A-(j), N-ZGNR-C-(j), N-ZGNR-G-(j), and N-ZGNR-T-(j). Panels (a)–(c) correspond to 4-ZGNR-I-(a), 4-ZGNR-I-(b), and 4-ZGNR-I-(c); Panels (d)–(f) correspond to 5-ZGNR-I-(a), 5-ZGNR-I-(b), and 5-ZGNR-I-(c). The insets in panels (a)–(f) correspond to the rectification ratio RR.

Fig. 3.

Panels (a)–(c) [(d)–(f)] describe the electron transmission spectra of 4-ZGNR-I-(a) (4-ZGNR-I-(b)) at bias voltages 0.6 V, 1.0 V, and 1.4 V. Purple solid, red solid, dashed, dotted, and dash-dotted curves in panels (a)–(c) [(d)–(f)] correspond to the structures of pristine 4-ZGNR, 4-ZGNR-A-(a), 4-ZGNR-C-(a), 4-ZGNR-G-(a), and 4-ZGNR-T-(a) (4-ZGNR, 4-ZGNR-A-(b), 4-ZGNR-C-(b), 4-ZGNR-G-(b), and 4-ZGNR-T-(b)). The left and right insets of panels (a) and (b) [(d) and (e)] show the LDOSs of 4-ZGNR-A-(a) and 4-ZGNR-C-(a) (4-ZGNR-A-(b) and 4-ZGNR-C-(b)) at E = 0.

Fig. 4.

Panels (a)–(c) [(e)–(g)] describe the electron transmission spectra at bias voltages 0.2 V, 0.4 V, and 0.8 V (at bias −0.2 V, −0.4 V, and −0.8 V). Purple solid and red solid curves in panels (a)–(c) and (e)–(g) correspond to the structures of pristine 4-ZGNR and 4-ZGNR-A-(c). The insets of panels (a)–(b) and (e)–(f) show the LDOSs of 4-ZGNR-A-(c) at E = 0, and The insets of panels (c) and (g) show the LDOSs of 4-ZGNR-A-(c) at E = −0.24 eV. Solid, dashed, and dotted curves in panel (d) [(h)] describe the electron transmission spectra in pristine 4-ZGNR at bias 1.87 V, 4-ZGNR-G-(c) at bias 1.87 V, and 4-ZGNR-G-(c) at bias −1.87 V (pristine 4-ZGNR at bias 1.56 V, 4-ZGNR-T-(c) at bias 1.56 V, and 4-ZGNR-T-(c) at bias −1.56 V).

Fig. 5.

Description of the currents as a function of the applied bias of 4-ZGNR-I-(h) and 4-ZGNR-I-(f) in panels (a) and (b). Purple solid, dashed, dotted, and dash-dotted curves in panel (a) correspond to the structures of N-ZGNR-A-(h), N-ZGNR-C-(h), N-ZGNR-G-(h), and N-ZGNR-T-(h). Purple solid, dashed, dotted, and dash-dotted curves in panel (b) correspond to the structures of N-ZGNR-A-(f), N-ZGNR-C-(f), N-ZGNR-G-(f), and N-ZGNR-T-(f). The insets in panels (a)–(b) correspond to the LDOS at E = 0.5 eV.

Fig. 6.

Panels (a), (b), (c), and (d) describe the phonon transmission, thermal conductance, Seebeck coefficient, and ZT values of N-ZGNR-A-(i) (i = d and e) at temperature 200 K, respectively. Solid, dashed, dotted, and dash-dotted curves in panels (a), (b), (c), and (d) correspond to 4-ZGNR, 4-ZGNR-A-(d), 4-ZGNR-A-(e), and 5-ZGNR-A-(e). The inset in panel (b) corresponds to the thermal conductance ratio η (T) = k_i/k₀, and the dashed, dotted, and dash-dotted curves correspond to 4-ZGNR-A-(d), 4-ZGNR-A-(e), and 5-ZGNR-A-(e). The inset in panel (c) corresponds to the electron transmission spectra, and the solid, dashed, dotted, and dash-dotted curves correspond to 4-ZGNR, 4-ZGNR-A-(d), 4-ZGNR-A-(e), and 5-ZGNR-A-(e). The inset in panel (d) corresponds to the ZT value of 4-ZGNR-A-(e) at temperature 300 K.

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Covalent coupling of DNA bases with graphene nanoribbon electrodes: Negative differential resistance, rectifying, and thermoelectric performance

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