Multi-scale simulations of two dimensional material based devices: the NanoTCAD ViDES suite.

NanoTCAD ViDES (Versatile DEvice Simulator) is an open-source suite of computing codes aimed at assessing the operation and the performance of nanoelectronic devices. It has served the computational nanoelectronic community for almost two decades and it is freely available to researchers around the world in its website (http://vides.nanotcad.com), being employed in hundreds of works by many electronic device simulation groups worldwide. We revise the code structure and its main modules and we present the new features directed towards (i) multi-scale approaches exploiting ab-initio electron-structure calculations, aiming at the exploitation of new physics in electronic devices, (ii) the inclusion of arbitrary heterostructures of layered materials to devise original device architectures and operation, and (iii) the exploration of novel low-cost, green technologies in the mesoscopic scale, as, e.g. printed electronics.

Rhombohedral-stacked bilayer transition metal dichalcogenides for high-performance atomically thin CMOS devices.

Van der Waals coupling with different stacking configurations is emerging as a powerful method to tune the optical and electronic properties of atomically thin two-dimensional materials. Here, we investigate 3R-stacked transition-metal dichalcogenides as a possible option for high-performance atomically thin field-effect transistors (FETs). We report that the effective mobility of 3R bilayer WS2 (WSe2) is 65% (50%) higher than that of 2H WS2 (WSe2). The 3R bilayer WS2 n-type FET exhibits a high on-state current of 480 µA/µm at Vds = 1 V and an ultralow on-state resistance of 1 kilohm·µm. Our observations, together with multiscale simulations, reveal that these improvements originate from the strong interlayer coupling in the 3R stacking, which is reflected in a higher conductance compared to the 2H stacking. Our method provides a general and scalable route toward advanced channel materials in future electronic devices for ultimate scaling, especially for complementary metal oxide semiconductor applications.

Physical insights on transistors based on lateral heterostructures of monolayer and multilayer PtSe2 via Ab initio modelling of interfaces.

Lateral heterostructures (LH) of monolayer-multilayer regions of the same noble transition metal dichalcogenide, such as platinum diselenide (PtSe2), are promising options for the fabrication of efficient two-dimensional field-effect transistors (FETs), by exploiting the dependence of the energy gap on the number of layers and the intrinsically high quality of the heterojunctions. Key for future progress in this direction is understanding the effects of the physics of the lateral interfaces on far-from-equilibrium transport properties. In this work, a multi-scale approach to device simulation, capable to include ab-initio modelling of the interfaces in a computationally efficient way, is presented. As an application, p- and n-type monolayer-multilayer PtSe2 LH-FETs are investigated, considering design parameters such as channel length, number of layers and junction quality. The simulations suggest that such transistors can provide high performance in terms of subthreshold characteristics and switching behavior, and that a single channel device is not capable, even in the ballistic defectless limit, to satisfy the requirements of the semiconductor roadmap for the next decade, and that stacked channel devices would be required. It is shown how ab-initio modelling of interfaces provides a reliable physical description of charge displacements in their proximity, which can be crucial to correctly predict device transport properties, especially in presence of strong dipoles, mixed stoichiometries or imperfections.

Lateral Heterostructure Field-Effect Transistors Based on Two-Dimensional Material Stacks with Varying Thickness and Energy Filtering Source.

The bandgap dependence on the number of atomic layers of some families of two-dimensional (2D) materials can be exploited to engineer and use lateral heterostructures (LHs) as high-performance field-effect transistors (FETs). This option can provide very good lattice matching as well as high heterointerface quality. More importantly, this bandgap modulation with layer stacking can give rise to steep transitions in the density of states (DOS) of the 2D material that can eventually be used to achieve sub-60 mV/decade subthreshold swing in LH-FETs thanks to an energy-filtering source. We have observed this effect in the case of a PdS2 LH-FET due to the particular DOS of its bilayer configuration. Our results are based on ab initio and multiscale materials and device modeling and incite the exploration of the 2D-material design space in order to find more abrupt DOS transitions and better suitable candidates.