相关论文: Chemoselective Reactivity of Bifunctional Cyclooct…
Synthesis of organic bi-layers on silicon was realized by a combination of surface functionalization under ultra-high vacuum (UHV) conditions and solution-based click chemistry. The silicon (001) surface was prepared with a high degree of…
The geometric, electronic, energetic, and dynamic properties of 1-propanol adsorbed on the Si(001)-2x1 surface are studied from first principles by use of a slab approach. The 1-propanol molecule initially interacts with the Si surface…
The interpretation of experiments on reactive semiconductor surfaces requires statistically significant sampling of molecular dynamics, but conventional ab initio methods are limited due to prohibitive computational costs. Machine-learning…
Single crystalline thin films of complex oxides show a rich variety of functional properties such as ferroelectricity, piezoelectricity, ferro and antiferromagnetism etc. that have the potential for completely new electronic applications…
Halogen monolayer on a silicon surface is attracting active attention for applications in electronic device fabrication with individual impurities. To create a halogen mask for the impurities incorporation, it is desirable to be able to…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
We report the first investigation of the photo-response of the conductivity of a new class of organic semiconductors based on functionalized pentacene. These materials form high quality single crystals that exhibit a thermally activated…
Epitaxial silicene, which is one single layer of silicon atoms packed in a honeycomb structure, demonstrates a strong interaction with the substrate that dramatically affects its electronic structure. The role of electronic coupling in the…
The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to…
On-surface synthesis (OSS) involving relatively high energy barriers remains challenging due to a typical dilemma: firm molecular anchor is required to prevent molecular desorption upon the reaction, whereas sufficient lateral mobility is…
Silicon oxide (SiOx) has been widely used in many electronic systems as a supportive and insulating medium. Here we demonstrate various electrical phenomena such as negative differential resistance, resistive switching and current…
The interaction of silicene with Si, C, H, O, Ti atoms along with H$_2$, H$_2$O and O$_2$ molecules are investigated and the induced functionalities thereof are analyzed using first principles density functional theory. Si adatom initially…
We demonstrate that the electronic structure of mesoporous silicon is affected by adsorption of nitro-based explosive molecules in a compound-selective manner. This selective response is demonstrated by probing the adsorption of two…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
We identify a class of covalent functionalizations that preserves or controls the conductance of single-walled metallic carbon nanotubes. [2+1] cycloadditions can induce bond cleaving between adjacent sidewall carbons, recovering in the…
Sila-cyclic rings are a class of organosilicon cyclic compounds and have abundant application in organic chemistry and materials science. However, it is still challenging to synthesize compounds with sila-cyclic rings in solution chemistry…
Diamond and diamond-like carbon (DLC) are used as coating materials for numerous applications, ranging from biomedicine to tribology. Recently, it has been shown that the hydrophilicity of the carbon films can be enhanced by silicon doping,…
The homoepitaxial growth of Si on Si(100) covered by a resist mask is a necessary technological step for the fabrication of donor-based quantum devices with scanning tunneling microscope lithography. In the present work, the chlorine…
The thickness dependences of the photocurrent quantum yield and photoenergy parameters of silicon backside contact solar cells (BC SC) are investigated theoretically and experimentally. The surface recombination rate on the irradiated…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…