Electrical and Electronic Engineeringhttp://hdl.handle.net/10468/1292015-08-28T05:32:57Z2015-08-28T05:32:57ZA microscopic study of structural and electronic properties of functionalized silicon surfaces based on first-principlesArefi, Hadi Hassanianhttp://hdl.handle.net/10468/18792015-08-10T11:05:42Z2015-01-01T00:00:00ZA microscopic study of structural and electronic properties of functionalized silicon surfaces based on first-principles
Arefi, Hadi Hassanian
Surface modification of silicon with organic monolayers tethered to the surface by different linkers is an important process in realizing future (opto-)electronic devices. Understanding the role played by the nature of the linking group and the chain length on the adsorption structures and electronic properties of these assemblies is vital to advance this technology. This Thesis is a study of such properties and contributes in particular to a microscopic understanding of induced changes in the work function of experimentally studied functionalized silicon surfaces. Using first-principles density functional theory (DFT), at the first step, we provide predictions for chemical trends in the work function of hydrogenated silicon (111) surfaces modified with various terminations. For nonpolar terminating atomic species such as F, Cl, Br, and I, the change in the work function is directly proportional to the amount of charge transferred from the surface, thus relating to the difference in electronegativity of the adsorbate and silicon atoms. The change is a monotonic function of coverage in this case, and the work function increases with increasing electronegativity. Polar species such as −TeH, −SeH, −SH, −OH, −NH2, −CH3, and −BH2 do not follow this trend due to the interaction of their dipole with the induced electric field at the surface. In this case, the magnitude and sign of the surface dipole moment need to be considered in addition to the bond dipole to generally describe the change in work function. Compared to hydrogenated surfaces, there is slight increase in the work function of H:Si(111)-XH, where X = Te, Se, and S, whereas reduction is observed for surfaces covered with −OH, −CH3, and −NH2. Next, we study the hydrogen passivated Si(111) surface modified with alkyl chains of the general formula H:Si–(CH2)n–CH2 and H:Si–X–(CH2)n–CH3, where X = NH, O, S and n = (0, 1, 3, 5, 7, 9, 11), at half coverage. For (X)–Hexyl and (X)–Dodecyl functionalization, we also examined various coverages up to full monolayer grafting in order to validate the result of half covered surface and the linker effect on the coverage. We find that it is necessary to take into account the van der Waals interaction between the alkyl chains. The strongest binding is for the oxygen linker, followed by S, N, and C, irrespective of chain length. The result revealed that the sequence of the stability is independent of coverage; however, linkers other than carbon can shift the optimum coverage considerably and allow further packing density. For all linkers apart from sulfur, structural properties, in particular, surface-linker-chain angles, saturate to a single value once n > 3. For sulfur, we identify three regimes, namely, n = 0–3, n = 5–7, and n = 9–11, each with its own characteristic adsorption structures. Where possible, our computational results are shown to be consistent with the available experimental data and show how the fundamental structural properties of modified Si surfaces can be controlled by the choice of linking group and chain length. Later we continue by examining the work function tuning of H:Si(111) over a range of 1.73 eV through adsorption of alkyl monolayers with general formula -[Xhead-group]-(CnH2n)-[Xtail-group], X = O(H), S(H), NH(2). The work function is practically converged at 4 carbons (8 for oxygen), for head-group functionalization. For tail-group functionalization and with both head- and tail-groups, there is an odd-even effect in the behavior of the work function, with peak-to-peak amplitudes of up to 1.7 eV in the oscillations. This behavior is explained through the orientation of the terminal-group's dipole. The shift in the work function is largest for NH2-linked and smallest for SH-linked chains and is rationalized in terms of interface dipoles. Our study reveals that the choice of the head- and/or tail-groups effectively changes the impact of the alkyl chain length on the work function tuning using self-assembled monolayers and this is an important advance in utilizing hybrid functionalized Si surfaces. Bringing together the understanding gained from studying single type functionalization of H:Si(111) with different alkyl chains and bearing in mind how to utilize head-group, tail-group or both as well as monolayer coverage, in the final part of this Thesis we study functionalized H:Si(111) with binary SAMs. Aiming at enhancing work function adjustment together with SAM stability and coverage we choose a range of terminations and linker-chains denoted as –X–(Alkyl) with X = CH3, O(H), S(H), NH(2) and investigate the stability and work function of various binary components grafted onto H:Si(111) surface. Using binary functionalization with -[NH(2)/O(H)/S(H)]-[Hexyl/Dodecyl] we show that work function can be tuned within the interval of 3.65-4.94 eV and furthermore, enhance the SAM’s stability. Although direct Si-C grafted SAMs are less favourable compared to their counterparts with O, N or S linkage, regardless of the ratio, binary functionalized alkyl monolayers with X-alkyl (X = NH, O) is always more stable than single type alkyl functionalization with the same coverage. Our results indicate that it is possible to go beyond the optimum coverage of pure alkyl functionalized SAMs (50%) by adding a linker with the correct choice of the linker. This is very important since dense packed monolayers have fewer defects and deliver higher efficiency. Our results indicate that binary anchoring can modify the charge injection and therefore bond stability while preserving the interface electronic structure.
2015-01-01T00:00:00ZNonlinear analytical modeling and characteristic analysis of symmetrical wire beam based composite compliant parallel modules for planar motionHao, GuangboKong, Xianwenhttp://hdl.handle.net/10468/15262014-04-16T02:00:06Z2014-07-01T00:00:00ZNonlinear analytical modeling and characteristic analysis of symmetrical wire beam based composite compliant parallel modules for planar motion
Hao, Guangbo; Kong, Xianwen
This paper mainly deals with the nonlinear analytical modeling and characteristics analysis of two types of composite multi-beam modules for planar motion to enable rapid analysis and design synthesis. Each type of composite multi-beam module consists of identical, uniform and parallel wire beams, distributing uniformly along circle(s), with symmetrical cross sections. Analytical models of basic multi-beam modules with all beams uniformly spaced around a circle are firstly revisited. Analytical and nonlinear load-displacement equations are derived for the composite multi-beam modules, each of which is composed of two basic multi-beam modules with the same type connected either serially or in parallel. Finite element analysis (FEA) is carried out to compare and verify the present analytical models. Detailed characteristics analysis and comparisons are conducted to compare three types of compliant six-beam modules whose twisting rotations are well constrained. These analytical results are capable of capturing some key quantitative nonlinear characteristics, such as kinematic effects, load-stiffening effect and nonlinear twisting stiffness, and can promote the design and analytical modeling of resulting compliant parallel manipulators composed of compliant multi-beam modules. In addition, the nonlinear analytical models of other variations of parallel double multi-beam modules are derived.
2014-07-01T00:00:00ZDesign of 3-legged XYZ compliant parallel manipulators with minimised parasitic rotationsHao, GuangboLi, Haiyanghttp://hdl.handle.net/10468/15152014-04-15T02:00:11Z2014-03-01T00:00:00ZDesign of 3-legged XYZ compliant parallel manipulators with minimised parasitic rotations
Hao, Guangbo; Li, Haiyang
This paper deals with the design of 3-legged distributed-compliance XYZ compliant parallel manipulators (CPMs) with minimised parasitic rotations, based on the kinematically decoupled 3-PPPRR (P: prismatic joint, and R: revolute joint) and 3-PPPR translational parallel mechanisms (TPMs). The designs are firstly proposed using the kinematic substitution approach, with the help of the stiffness center (SC) overlapping based approach. This is done by an appropriate embedded arrangement so that all of the SCs associated with the passive compliant modules overlap at the point where all of the input forces applied at the input stages intersect. Kinematostatic modelling and characteristic analysis are then carried out for the proposed large-range 3-PPPRR XYZ CPM with overlapping SCs. The results from finite element analysis (FEA) are compared to the characteristics found for the developed analytical models, as are experimental testing results (primary motion) from the prototyped 3-PPPRR XYZ CPM with overlapping SCs. Finally, issues on large-range motion and dynamics of such designs are discussed, as are possible improvements of the actuated compliant P joint. It is shown that the potential merits of the designs presented here include a) minimised parasitic rotations by only using three identical compliant legs; b) compact configurations and small size due to the use of embedded designs; c) approximately kinematostatically decoupled designs capable of easy controls; and d) monolithic fabrication for each leg using existing planar manufacturing technologies such as electric discharge machining (EDM).
2014-03-01T00:00:00ZA 2-legged XY parallel flexure motion stage with minimised parasitic rotationHao, Guangbohttp://hdl.handle.net/10468/15272014-04-16T02:00:07Z2014-03-01T00:00:00ZA 2-legged XY parallel flexure motion stage with minimised parasitic rotation
Hao, Guangbo
XY compliant parallel manipulators (aka XY parallel flexure motion stages) have been used as diverse applications such as atomic force microscope scanners due to their proved advantages such as eliminated backlash, reduced friction, reduced number of parts and monolithic configuration. This paper presents an innovative stiffness centre based approach to design a decoupled 2-legged XY compliant parallel manipulator in order to better minimise the inherent parasitic rotation and have a more compact configuration. This innovative design approach makes all of the stiffness centres, associated with the passive prismatic (P) modules, overlap at a point that all of the applied input forces can go through. A monolithic compact and decoupled XY compliant parallel manipulator with minimised parasitic rotation is then proposed using the proposed design approach based on a 2-PP kinematically decoupled translational parallel manipulator. Its load–displacement and motion range equations are derived, and geometrical parameters are determined for a specified motion range. Finite element analysis comparisons are also implemented to verify the analytical models with analysis of the performance characteristics including primary stiffness, cross-axis coupling, parasitic rotation, input and output motion difference and actuator nonisolation effect. Compared with the existing XY compliant parallel manipulators obtained using 4-legged mirror-symmetric constraint arrangement, the proposed XY compliant parallel manipulators based on stiffness centre approach mainly benefits from fewer legs resulting in reduced size, simpler modelling as well as smaller lost motion. Compared with existing 2-legged designs with the conventional arrangement, the present design has smaller parasitic rotation, which has been proved from the finite element analysis results.
2014-03-01T00:00:00Z