Related Experiment Video
Updated: Aug 7, 2026

In Situ Lithiated Reference Electrode: Four Electrode Design for In-operando Impedance Spectroscopy
Published on: September 12, 2018
Changes of coupling between the electrodes and the molecule under external bias bring negative differential
Xingqiang Shi1, Xiaohong Zheng, Zhenxiang Dai
1Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences and Graduate School of the Chinese Academy of Sciences, Hefei 230031, P.R. China.
Abstract:
We report a first-principles study of electrical transport and negative differential resistance (NDR) in a single molecular conductor consisting of a borazine ring sandwiched between two Au(100) electrodes with a finite cross section. The projected density of states (PDOS) and transmission coefficients under various external voltage biases are analyzed, and it suggests that the variation of the coupling between the molecule and the electrodes with external bias leads to NDR. Therefore, we propose that one origin of NDR in molecular devices is caused by the characteristics of both the molecule and the electrodes as well as their cooperation, not necessarily only by the inherent properties of certain species of molecules themselves. The changes of charge state of the molecule have minor effects on NDR in this device because the Mulliken population analysis shows that electron occupation variation on the molecule is very small when different external biases are applied.
Related Concept Videos
Biasing of Metal-Semiconductor Junctions
In Schottky junctions, where the semiconductor is n-type, applying a positive voltage to the metal relative to the semiconductor reduces its Fermi...
The Electrical Double Layer
Biasing of P-N Junction
In equilibrium, no external voltage is applied across the p-n junction. The depletion region is formed at the junction interface due to the diffusion of carriers, which leaves behind charged dopants, acceptors on the p-side, and donors on the n-side. These immobile charges create an electric field that prevents further diffusion of carriers. The related energy band...
Electrochemical Systems
Processes at Electrodes
Diode: Reverse bias
