Modulating the properties of multi-functional molecular devices consisting of zigzag gallium nitride nanoribbons by different magnetic orderings: a first-principles study

Abstract

Using the non-equilibrium Green's function formalism in combination with density functional theory, we calculated the spin-dependent electronic properties of molecular devices consisting of pristine and hydrogen-terminated zigzag gallium nitride nanoribbons (ZGaNNRs). Computational results show that the proposed ZGaNNR models display multiple functions with perfect spin filtering, rectification, and a spin negative differential resistance (sNDR) effect. Spin-dependent transport properties, spin density and transmission pathways with applied bias values were calculated to understand the spin filter and the sNDR effect. The spin filtering efficiency can be up to -100% or 100% within a large range of biases, and a dual spin filtering effect can also be found in these model devices. The highest rectification ratio reaches 4.9 × 10 in spin-down current of ZGaNNRs with only the passivated nitrogen edge, and only ZGaNNRs with the passivated gallium edge exhibit an obvious sNDR behavior with the largest peak to valley current ratio of 1.25 × 10. The proposed hydrogenated ZGaNNRs can be preferred materials for realizing oscillators, memory circuits and fast switching applications.

Stable Metallicity of Low Dimentional WCrC Derivatives: A First‐Principles Study

“…Furthermore, there are many interesting properties of nanoribbons. [35,36] In recent years, graphene nanoribbons (GNRs) and black phosphorous nanoribbons have been explored their unique electronic properties. Similar to the definition of graphene nanoribbons, two edge patterns of WCrC nanoribbons are defined as armchair edged nanoribbons and zigzag edged nanoribbons, and the width of the WCrC nanoribbon is defined according to the arrangement of W atoms.…”

Modulation of Electronic Behaviors of InSe Nanosheet and Nanoribbons: The First‐Principles Study

“…In order to explain the NDR effect in the I–V curves of zISNs systems, the bias‐dependent transmission spectra of M4 and M5 model devices with bias voltage from 0 to 1.0 V are plotted in Figure a and b, respectively. The Landauer–Büttiker formula has been employed to calculate the current when a voltage bias is applied between L and R electrodes, with and assumed . In the bias‐dependent transmission spectrum, the chemical potentials of the left and right electrodes are separated by the bias and distributed evenly around the .…”

Thermal Transport in 2D Materials

“…Wave effects on a discrete atomic lattice can be accurately modeled using Atomistic Green’s Functions (AGF). Initially, this method was introduced to deal with quantum electron transport in nanostructures [ 61 , 66 , 67 , 68 , 69 , 70 , 71 ]. The approach can be applied to a variety of nanostructures by making a few careful substitutions [ 72 , 73 , 74 , 75 ].…”