Modelling and Simulation of Silicon Nanowire-Based Electron Devices for Computation and Sensing

Silicon Nanowires (SiNWs) are considered the fundamental component blocks of future nanoelectronics. Many interesting properties have gained them such a prominent position in the investigation in recent decades. Large surface-to-volume ratio, bio-compatibility, band-gap tuning are among the most appealing features of SiNWs. More importantly, in the ongoing process of dimension miniaturization, SiNWs compatibility with the existing and reliable silicon technology stands as a fundamental advantage. Consequently, the employment of SiNWs spred in several application fields: from computational logic where SiNWs are used to realize transistors, to bio-chemical sensing and nanophotonic applications. In this thesis work we concentrate our attention on the employment of SiNWs in computational logic and bio-chemical sensing. In particular, we aim at giving a contribution in the modelling and simulation of SiNW-based electron devices. Given the current intense investigation of new devices, the modelling of their electrical behaviour is strongly required. On one side, modelling procedures could give an insight on the physical phenomena of transport in nanometer scale systems where quantum effects are dominant. On the other side, the availability of compact models for actual devices can be of undeniable help in the future design process. This work is divided into two parts. After a brief introduction on Silicon Nanowires, the main fabrication techniques and their properties, the first part is dedicated to the modelling of Multiple-Independent Gate Transistors, a new generation of devices arisen from the composition of Gate-All-Around Transistors, finFETs and Double-Gate Transistors. Interesting applications resulting from their employment are Vertically-stacked Silicon Nanowire FETs, known to have an ambipolar behaviour, and Silicon Nanowire Arrays. We will present a compact numerical model for composite Multiple-Independent Gate Transistors which allows to compute current and voltages in complex structures. Validation of the model through simulation proves the accuracy and the computational efficiency of the resulting model. The second part of the thesis work is instead devoted to Silicon Nanowires for bio-chemical sensing. In this respect, major attention is given to Porous Silicon (PS), a non-crystalline material which demonstrated peculiar features apt for sensing. Given its not regular microscopic morphology made of a complex network of crystalline and non-crystalline regions, PS has large surface-to-volume ratio and a relevant chemical reactivity at room temperature. In this work we start from the fabrication of PS nanowires at Istituto Nazionale di Ricerca Metrologica in Torino (I.N.Ri.M.) to devise two main models for PSNWs which can be used to understand the effects of porosity on electron transport in these structures. The two modelling procedures have different validity regimes and efficiently take into account quantum effects. Their description and results are presented. The last part of the thesis is devoted to the impact of surface interaction of molecular compounds and dielectric materials on the transport properties of SiNWs. Knowing how molecules interact with silicon atoms and how the conductance of the wire is affected is indeed the core of SiNWs used for bio-chemical sensing. In order to study the phenomena involved, we performed ab-initio simulations of silicon surface interacting with SO2 and NO2 via the SIESTA package, implementing DFT code. The calculations were performed at Institut de Ciencia De Materials de Barcelona (ICMAB-CSIC) using their computational resources. The results of this simulation step are then exploited to perform simulation of systems made of an enormous quantity of atoms. Due to their large dimensions, atomistic simulations are not affordable and other approaches are necessary. Consequently, calculations with physics-based softwares on a larger spatial scale were adopted. The description of the obtained results occupies the last part of the work together with the discussion of the main theoretical insight gained with the conducted study.