اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدDevelopment of a Classical Force Field for the Oxidised Si Surface: Application to Hydrophilic Wafer Bonding
144
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO2 polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress and interactions with single water molecules of a natively oxidised Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidised and amorphous silica surfaces of 97 mJ/m2 and 90mJ/m2, respectively, at a water adsorption coverage of approximately 1 monolayer. The difference arises from the stronger interaction of the natively oxidised surface with liquid water, resulting in a higher heat of immersion (203 mJ/m2 vs. 166 mJ/m2), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller density with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.
قيم البحث
اقرأ أيضاً
We present a method for low temperature plasma-activated direct wafer bonding of III-V materials to Si using a transparent, conductive indium zinc oxide interlayer. The transparent, conductive oxide (TCO) layer provides excellent optical transmission
as well as electrical conduction, suggesting suitability for Si/III-V hybrid devices including Si-based tandem solar cells. For bonding temperatures ranging from 100$^{circ}$C to 350$^{circ}$C, Ohmic behavior is observed in the sample stacks, with specific contact resistivity below 1 $Omega$cm$^2$ for samples bonded at 200$^{circ}$C. Optical absorption measurements show minimal parasitic light absorption, which is limited by the III-V interlayers necessary for Ohmic contact formation to TCOs. These results are promising for Ga$_{0.5}$In$_{0.5}$P/Si tandem solar cells operating at one sun or low concentration conditions.
Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities inside bulk s
ilicon on the electrical properties of the material, one needs to understand the configurational space of copper atoms incorporated inside the silicon lattice. In this work, we performed ReaxFF reactive force field based molecular dynamics simulations, studying different configurations of individual and crystalline copper atoms inside bulk silicon by looking at the diffusional behavior of copper in silicon. The ReaxFF Cu/Si parameter set was developed by training against DFT data, including the energy barrier for an individual Cu-atom inside a silicon lattice. We found that the diffusion of copper atoms has a direct relationship with the temperature. Moreover, it is also shown that individual copper atoms start to clusterize inside bulk silicon at elevated temperatures. Our simulation results provide a comprehensive picture of the effects of temperature and copper concentration on the crystallization of individual copper inside silicon lattice. Finally, the stress-strain relationship of Cu/Si compounds under uniaxial tensile loading have been obtained. Our results indicate a decrease in the elastic modulus with increasing level of Cu-impurity concentration. We observe spontaneous microcracking of the Si during the stress-strain tests as a consequence of the formation of a small Cu clusters adjacent to the Si surface.
The development of graphene electronics requires the integration of graphene devices with Si-CMOS technology. Most strategies involve the transfer of graphene sheets onto silicon, with the inherent difficulties of clean transfer and subsequent graphe
ne nano-patterning that degrades considerably the electronic mobility of nanopatterned graphene. Epitaxial graphene (EG) by contrast is grown on an essentially perfect crystalline (semi-insulating) surface, and graphene nanostructures with exceptional properties have been realized by a selective growth process on tailored SiC surface that requires no graphene patterning. However, the temperatures required in this structured growth process are too high for silicon technology. Here we demonstrate a new graphene to Si integration strategy, with a bonded and interconnected compact double-wafer structure. Using silicon-on-insulator technology (SOI) a thin monocrystalline silicon layer ready for CMOS processing is applied on top of epitaxial graphene on SiC. The parallel Si and graphene platforms are interconnected by metal vias. This method inspired by the industrial development of 3d hyper-integration stacking thin-film electronic devices preserves the advantages of epitaxial graphene and enables the full spectrum of CMOS processing.
The bonding pattern of a covalent semiconductor is disrupted when a surface is cut while keeping a rigid (truncated bulk) geometry. The covalent bonds are partly reformed (with a sizeable energy gain) when reconstruction is allowed. We show that the
``electron localization function (ELF)---applied within a first--principles pseudopotential framework---provides un unprecedented insight into the bonding mechanisms. In the unreconstructed surface one detects a partly metallic character, which disappears upon reconstruction. In the surface reformed bonds, the ELF sharply visualizes strongly paired electrons, similar in character to those of the bulk bonds.
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate to chemica
lly stable surface sites or to locally compressed subsurface sites. Surface oxidation is accompanied by development of tensile surface stress up to 2.9 N/m at a coverage of 1.5 monolayers of oxygen and by formation of oxidised Si species with charges increasing approximately linearly with the number of neighbouring oxygen atoms. Substitutional P and B defects are energetically unstable within the native oxide layer, and are preferentially located at or beneath the Si/SiOx interface. Consistently, first-principles molecular dynamics simulations of native oxide formation on doped surfaces reveal that dopants avoid the formation of P-O and B-O bonds, suggesting a surface oxidation mechanism whereby impurities remain trapped at the Si/SiOx interface. This seems to preclude a direct influence of impurities on the surface electrostatics and, hence, on the interactions with an external environment.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
