Research on the Effect of Nonbonding Conformation Locking on Charge Transport at Single Molecule Level

Yangyang SHI; Jingjing MA; Zhiye WANG; Bohuai XIAO; Lei YU; Yunchuan LI; Mingjun SUN; Gongming QIAN; Shuai CHANG

doi:10.19453/j.cnki.1005-488x.2022.03.005

Journals >Optoelectronic Technology >Volume 42 >Issue 3 >Page 181 > Article

Optoelectronic Technology
Vol. 42, Issue 3, 181 (2022)

Research on the Effect of Nonbonding Conformation Locking on Charge Transport at Single Molecule Level

Yangyang SHI^1,2, Jingjing MA^1,2, Zhiye WANG^1,2, Bohuai XIAO^1,2..., Lei YU^1,2, Yunchuan LI^1,2, Mingjun SUN^1,2, Gongming QIAN^2,3 and Shuai CHANG^1,2|Show fewer author(s)

Author Affiliations

¹School of Materials and Metallurgy, Wuhan University of Science and Technology, Wuhan43008, CHN

²State Key Laboratory of Refractories and Metallurgy, Wuhan 430081, CHN

³School of Resources and Environmental Engineering, Wuhan University of Science and Technology,Wuhan 40081,CHN

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DOI: 10.19453/j.cnki.1005-488x.2022.03.005 Cite this Article

Yangyang SHI, Jingjing MA, Zhiye WANG, Bohuai XIAO, Lei YU, Yunchuan LI, Mingjun SUN, Gongming QIAN, Shuai CHANG. Research on the Effect of Nonbonding Conformation Locking on Charge Transport at Single Molecule Level[J]. Optoelectronic Technology, 2022, 42(3): 181 Copy Citation Text

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Fig. 1. Conjugated molecules with conformational lock

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Fig. 2. Conjugated molecules with the S…O conformation lock:DT‑B, DT‑CB, DT‑OB structures

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Fig. 3. Conductance measurements

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Fig. 4. Conductance repetition experiment and transmission calculation

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Fig. 5. Highest occupied orbitals (HOMO) of DT‑B, DT‑CB and DT‑OB molecules

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共轭分子	λ^a $/ n m$	${E_{O X}}^{b}$ /eV	${E_{g}}^{c}$ /eV	$H O M O^{d}$ /eV	$L U M O^{e}$ /eV	G/nS
DT‑B	324	1.38	3.33	-5.65	-2.32	6.3
DT‑CB	289	1.7	3.16	-5.97	-2.81	12.6
DT‑OB	357	1.1	3.1	-5.37	-2.27	22.3

注：^a峰值，^b循环伏安法测量的氧化电位，^c $E_{g}$ 由紫外可见吸收光谱估算，^dHOMO=( $E_{O X}$ ±4.4)，^eLUMO= HOMO+ $E_{g}$ 。^apeak, ^b oxidation potential measured by cyclic voltammetry, ^cE_g estimated from UV-Vis absorption spectra,^dHOMO=( $E_{O X}$ ±4.4)，^eLUMO= HOMO+ $E_{g}$ 。

Table 1. Electrochemical potentials and energy levels of the molecules and experimental conductivity data

共轭分子	扭角/(°)	HOMO/eV	LUMO/eV	Gap/eV	G（ $\times 10^{- 3} G_{0}$ ）	S-O/nm
DT‑B	-26.39/26.39	-5.45	-1.41	4.04	1.5	-
DT‑CB	-49.73/49.72	-5.71	-1.81	3.90	1.96	0.28
DT‑OB	-21.77/21.77	-5.00	-1.30	3.70	2.25	0.27

Table 2. Calculated torsion angles， molecular orbital energy levels， band gaps， conductivity values， and S…O spacing between the two thiophene rings

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