Search Results (2)

We use a combination of density functional theory (DFT) and dynamical mean field theory (DMFT) to unveil orbital field-induced electronic structure reconstruction of the atomic Sn layer deposited onto a Si(111) surface (Sn/Si(111)−$\sqrt{3}\times \sqrt{3}R{30}^{\circ }$), also referred to as $\alpha$-Sn. Our DFT + DMFT results indicate that $\alpha$-Sn is an ideal testing ground to explore electric field-driven orbital selectivity and Mott memory behavior, all arising from the close proximity of $\alpha$-Sn to metal insulator transitions. We discuss the relevance of orbital phase changes for $\alpha$-Sn in the context of the current–voltage ($I-V$) characteristic for future silicon-based metal semiconductor atomristors. Full article

Two-dimensional (2D) materials have received significant attention for their potential use in next-generation electronics, particularly in nonvolatile memory and neuromorphic computing. This is due to their simple metal–insulator–metal (MIM) sandwiched structure, excellent switching performance, high-density capability, and low power consumption. In this work, using comprehensive material simulations and device modeling, the thinnest monolayer hexagonal boron nitride (h-BN) atomristor is studied by using a MIM configuration with Ta electrodes. Our first-principles calculations predicted both a high resistance state (HRS) and a low resistance state (LRS) in this device. We observed that the presence of van der Waals (vdW) gaps between the Ta electrodes and monolayer h-BN with a boron vacancy (V_B) contributes to the HRS. The combination of metal electrode contact and the adsorption of Ta atoms onto a single V_B defect (Ta_B) can alter the interface barrier between the electrode and dielectric layer, as well as create band gap states within the band gap of monolayer h-BN. These band gap states can shorten the effective tunneling path for electron transport from the left electrode to the right electrode, resulting in an increase in the current transmission coefficient of the LRS. This resistive switching mechanism in monolayer h-BN atomristors can serve as a theoretical reference for device design and optimization, making them promising for the development of atomristor technology with ultra-high integration density and ultra-low power consumption. Full article