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

Emerging properties of non-crystalline phases of graphene and boron nitride based materials

Altres ajuts: ICN2 is funded by the CERCA Programme/Generalitat de Catalunya.We review recent developments on the synthesis and properties of two-dimensional materials which, although being mainly of an sp bonding character, exhibit highly disordered, non-uniform and structurally random morphologies. The emergence of such class of amorphous materials, including amorphous graphene and boron nitride, have shown superior properties compared to their crystalline counterparts when used as interfacial films. In this paper we discuss their structural, vibrational and electronic properties and present a perspective of their use for electronic applications

Thermal Transport in Amorphous Graphene with Varying Structural Quality

The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling efficient atomic layer deposition and hence fostering the development of ultracompact technologies. Here we propose a characterization of how the structural degree of amorphousness of such carbon membranes could be controlled by the crystal growth temperature. We also identify how energy is dissipated in this material by a systematic analysis of emerging vibrational modes whose localization increases with the loss of spatial symmetries, resulting in a tunable thermal conductivity varying by more than two orders of magnitude. Our simulations provide some recipe to design most suitable "amorphous graphene" based on the target applications such as ultrathin heat spreaders, energy harvesters or insulating thermal barriers.Comment: 35 page

Optimizing the photothermoelectric effect in graphene

Among its many uses, graphene shows significant promise for optical and optoelectronic applications. In particular, devices based on the photothermoelectric effect (PTE) in graphene can offer a strong and fast photoresponse with high signal-to-noise ratio while consuming minimal power. In this work we discuss how to optimize the performance of graphene PTE photodetectors by tuning the light confinement, device geometry, and material quality. This study should prove useful for the design of devices using the PTE in graphene, with applications including optical sensing, data communications, multi-gas sensing, and others.Comment: 10 pages, 7 figure

impact of oxidation morphology on reduced graphene oxides upon thermal annealing

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Impact of synthetic conditions on the anisotropic thermal conductivity of poly(3,4-ethylenedioxythiophene) (PEDOT) : a molecular dynamics investigation

In this work we study the effect of different synthetic conditions on thermal transport properties of poly(3,4-ethylenedioxythiophene) (PEDOT) by focusing in particular on the role of proton scavengers. To this aim, different PEDOT samples were generated in silico using a novel computational algorithm based on a combination of first-principles density functional theory and classical molecular dynamics simulations. The corresponding thermal conductivities were then estimated using the approach to equilibrium molecular dynamics methodology. The results show that the initial synthetic conditions strongly affect the corresponding thermal conductivities, which display variations up to a factor of ∼2 depending on the proton scavenger. By decomposing the thermal conductivity tensor along the direction of maximum chain alignment and the corresponding perpendicular directions, we attribute the thermal conductivity differences to the variations in the average polymer chain length λave. A dependence of the thermal conductivity with the polydispersity index was finally observed, suggesting a possible role of intercrystallite chains in enhancing thermal transport properties. By means of the Green-Kubo modal analysis, we eventually characterize the vibrational modes involved in PEDOT thermal transport and investigate how they are related to the thermal conductivity values of the samples

Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport

Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. One of the latest examples is the biphenylene network (BPN), which was recently fabricated on gold and characterized with atomic precision. This gapless 2D organic material presents uncommon metallic conduction, which could help develop innovative carbon-based electronics. Here, using first principles calculations and quantum transport simulations, we provide new insights into some fundamental properties of BPN, which are key for its further technological exploitation. We predict that BPN hosts an unprecedented spin-polarized multiradical ground state, which has important implications for the chemical reactivity of the 2D material under practical use conditions. The associated electronic band gap is highly sensitive to perturbations, as seen in finite temperature (300 K) molecular dynamics simulations, but the multiradical character remains stable. Furthermore, BPN is found to host in-plane anisotropic (spin-polarized) electrical transport, rooted in its intrinsic structural features, which suggests potential device functionality of interest for both nanoelectronics and spintronics

Deciphering Molecular Mechanisms of Interface Buildup and Stability in Porous Si/Eumelanin Hybrids

Porous Si/eumelanin hybrids are a novel class of organic–inorganic hybrid materials that hold considerable promise for photovoltaic applications. Current progress toward device setup is, however, hindered by photocurrent stability issues, which require a detailed understanding of the mechanisms underlying the buildup and consolidation of the eumelanin–silicon interface. Herein we report an integrated experimental and computational study aimed at probing interface stability via surface modification and eumelanin manipulation, and at modeling the organic–inorganic interface via formation of a 5,6-dihydroxyindole (DHI) tetramer and its adhesion to silicon. The results indicated that mild silicon oxidation increases photocurrent stability via enhancement of the DHI–surface interaction, and that higher oxidation states in DHI oligomers create more favorable conditions for the efficient adhesion of growing eumelanin

Strong Suppression of Thermal Conductivity in the Presence of Long Terminal Alkyl Chains in Low‐Disorder Molecular Semiconductors

Funder: Consortium des Équipements de Calcul IntensifFunder: The Leverhulme TrustAbstract: While the charge transport properties of organic semiconductors have been extensively studied over the recent years, the field of organics‐based thermoelectrics is still limited by a lack of experimental data on thermal transport and of understanding of the associated structure–property relationships. To fill this gap, a comprehensive experimental and theoretical investigation of the lattice thermal conductivity in polycrystalline thin films of dinaphtho[2,3‐b:2′,3′‐f]thieno[3,2‐b]thiophene (Cn‐DNTT‐Cn with n = 0, 8) semiconductors is reported. Strikingly, thermal conductivity appears to be much more isotropic than charge transport, which is confined to the 2D molecular layers. A direct comparison between experimental measurements (3ω–Völklein method) and theoretical estimations (approach‐to‐equilibrium molecular dynamics (AEMD) method) indicates that the in‐plane thermal conductivity is strongly reduced in the presence of the long terminal alkyl chains. This evolution can be rationalized by the strong localization of the intermolecular vibrational modes in C8‐DNTT‐C8 in comparison to unsubstituted DNTT cores, as evidenced by a vibrational mode analysis. Combined with the enhanced charge transport properties of alkylated DNTT systems, this opens the possibility to decouple electron and phonon transport in these materials, which provides great potential for enhancing the thermoelectric figure of merit ZT