Group III Phosphide and Arsenide Clusters as Potential Candidates for Single Molecular Devices under DFT and NEGF Investigations

The integration of single inorganic molecules into functional electronic devices is a growing area of interest. Researchers have made significant progress in realizing single-molecule transistors, diodes, and memory devices by exploiting the unique electronic properties of individual molecules. Furthermore, the development of hybrid systems combining inorganic molecules with other materials such as graphene or carbon nanotubes has demonstrated enhanced device performance and better functionalities. Additionally, the development of nanoscale fabrication methods such as STM, AFM, and break junction measurements has allowed for the controlled positioning of single molecules on surfaces or within nanoscale devices, opening broad avenues for device integration and fabrication. The objective of the present study is to propose an alternative by examining the possibilities of inorganic analogues as substitutes for organic components in molecular electronics. When inorganic components are compared to their organic counterparts, it is observed that the former possesses a greater degree of structural rigidity. This characteristic offers a potential advantage in rendering them less vulnerable to environmental impacts. In this study, we analyze the structural characteristics, as well as the electronic and electron transport properties, of benzene molecule analogues composed of group III phosphide and arsenide clusters. Specifically, we focus on the X 3 P 3 H 6 and X 3 As 3 H 6 (where X represents B, Al, and Ga) clusters. The study involves a comprehensive analysis of the structural and electrical characteristics using density functional theory (DFT), while the exploration of transport properties is conducted by a combined approach of DFT and nonequilibrium Green’s function (NEGF).