Ab initio study of single molecular transistor modulated by gate-bias

TL;DR

This study employs first-principles calculations to analyze how transverse gate-bias modulates current in single molecular transistors, highlighting potential high-frequency applications with specific molecules.

Contribution

It introduces a self-consistent, ab initio method to investigate gate-bias effects on molecular transistors, identifying promising molecules for high-frequency device applications.

Findings

Polyacene-dithiol and fused-ring oligothiophene molecules can function as high-frequency transistors.

Longer molecules are more suitable for gate-bias control.

Theoretical results support experimental exploration.

Abstract

We use a self-consistent method to study the current of the single molecular transistor modulated by the transverse gate-bias in the level of the first-principles calculations. The numerical results show that both the polyacene-dithiol molecules and the fused-ring oligothiophene molecules are the potential high-frequency molecular transistor controlled by the transverse field. The long molecules of the polyacene-dithiol or the fused-ring thiophene are in favor of realizing the gate-bias controlled molecular transistor. The theoretical results suggest the related experiments.