Regular Article

Effects of inorganic substitutions on electronic transport properties of single-molecule devices^★

¹ School of Physical Science and Intelligent Engineering, Jining University, Qufu 273155, P.R. China
² School of Physics, Shandong University, Jinan 250100, P.R. China
³ School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, P.R. China

^* e-mail: physxyq@ldu.edu.cn

Received: 22 February 2022
Received in final form: 2 April 2022
Accepted: 6 April 2022
Published online: 1 June 2022

Abstract

The actual fabrication and integration of single organic molecular devices face several challenges, which is precisely the advantages of conventional inorganic technology. Therefore, it is interesting to investigate the device performance of organic molecules with inorganic substitutions. Based on a combined density functional theory for the optimization of molecular geometries and calculation of electronic properties, with the non-equilibrium Green’s function for the simulation of electronic transport properties, the present work studies the performance of group III and V substituted benzene, i.e., X_nB_3−nN₃H₆ (X = Al, Ga; n = 0 − 3) molecules/clusters, sandwiched between two gold electrodes. The results suggest that, compared with the electronic transport properties of benzene molecular device, with the index n increases, a worse device performance will be observed. These phenomena will provide a new direction for future design of molecular devices.