Insertion of methylene groups into functional molecules for high thermal stability and superior functionality of single-molecule transistors: a first-principles study

被引：0

作者：

Furushima, Miku ^{[1
]}

Uemoto, Mitsuharu ^{[1
]}

Yin, Dongbao ^{[2
]}

Izawa, Seiichiro ^{[2
]}

Shintani, Ryo ^{[3
]}

Majima, Yutaka ^{[2
]}

Ono, Tomoya ^{[1
]}

机构：

[1] Kobe Univ, Grad Sch Engn, Dept Elect & Elect Engn, Kobe, Hyogo 6578501, Japan

[2] Inst Innovat Res, Tokyo Inst Technol, Lab Mat & Struct, Yokohama, Kanagawa 2268503, Japan

[3] Osaka Univ, Grad Sch Engn Sci, Dept Mat Engn Sci, Div Chem, Osaka 5608531, Japan

来源：

NEW JOURNAL OF CHEMISTRY | 2024年 / 48卷 / 36期

关键词：

CONDUCTANCE; BIPHENYL; JUNCTION;

D O I：

10.1039/d4nj02610a

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The pi-conjugated rigid molecule Bph is a candidate for use as a channel system of single-molecule transistors. In this first-principles study, the practicality of the chemical modification of the channel molecule Bph for enhancing stability and improving performance is discussed. The insertion of methylene groups into the edges of a channel is suggested to enhance the stability of the cross-linking structures between electrodes because of the relaxation of S bonds. The calculation of electronic states and transmission indicates the sufficient on current of the methylene-inserted Bph derivative (Bph-CH2) in transistors through resonant tunneling. These results suggest the practicality of inserting methylene groups as a method of modifying channel molecules for achieving high stability and large on currents to realize single-molecule transistors. By inserting methylene groups at the molecule edges, stable molecule junctions are fabricated.

引用

页码：16008 / 16014

页数：7