Electronic transport properties of a-Si:H

To investigate the electron transport properties of hydrogenated amorphous silicon (a-Si:H), a series of quantum simulations and electron transport analyses were performed. The target system is a nano-scale junction of a-Si:H with various hydrogen concentrations sandwiched between two metal electrodes. The density functional based tight binding simulation was conducted to obtain the electronic structure, and the non-equilibrium Green's function method was adopted to evaluate the electron transmission coefficient and the electric current under a bias field. It is confirmed that the hydrogen atoms passivate a part of defects in amorphous silicon, but the remaining defects realize the energy states in the bandgap; the p orbitals of silicon atoms mainly contribute to the electron transmission. The transport behavior is greatly affected by the hydrogen concentration. The interface between a-Si:H and the metal electrodes also influences the transport behavior through changing the spatial charge density inside the a-Si:H. (C) 2022 Author(s).