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Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
Improving the detailed understanding of the underlying properties and functions of biomolecules has recently attracted growing interest, enabled by the possibility of real-space imaging of single, intact macromolecules using Scanning…
A theory for thermodynamic induction (TI) under isothermal conditions is presented. This includes a treatment of the Helmholtz free energy budget available for a gate variable to utilize towards aiding another variable's approach towards…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
Well-controlled sub-unit-cell layer-by-layer epitaxial growth of spinel alumina is achieved at room temperature on the TiO2-terminated SrTiO3 single crystalline substrate. By tailoring the interface redox reaction, two-dimensional electron…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…
The electrical and thermal behavior of nanoscale devices based on two-dimensional (2D) materials is often limited by their contacts and interfaces. Here we report the temperature-dependent thermal boundary conductance (TBC) of monolayer…
Temperature influences the performance of two-dimensional materials in optoelectronic devices. Indeed, the optical characterization of these materials is usually realized at room temperature. Nevertheless most {\it ab-initio} studies are…
Lots of two-dimensional (2D) materials have been predicted theoretically, and further confirmed in experiment, which have wide applications in nanoscale electronic, optoelectronic and thermoelectric devices. Here, the thermoelectric…
Single-phase films of the full Heusler compound Fe2TiSi have been prepared by magnetron sputtering. The compound is found to be a semiconductor with a gap of 0.4eV. The electrical resistivity has a logarithmic temperature dependence up to…
A metamaterial composed of thin metallic strips as an efficient broadband absorber in the mid-infrared spectrum is investigated. Here the matching between dielectric and geometrical properties of the individual elements is critical to…
Two dimensional electron gases (2DEGs) formed at the interfaces of oxide heterostructures draw considerable interest owing to their unique physics and potential applications. Growing such heterostructures on conventional semiconductors has…
The advancement of nanoscale electronics has been limited by energy dissipation challenges for over a decade. Such limitations could be particularly severe for two-dimensional (2D) semiconductors integrated with flexible substrates or…
The hole doped Si(111)(2root3x2root3)R30(degrees)-Sn interface exhibits a symmetry-breaking insulator-insulator transition below 100 K that appears to be triggered by electron tunneling into the empty surface-state bands. No such transition…
To identify possible spin texture contributions to thermoelectric transport, we present a detailed temperature and pressure dependence of thermopower $S$ in MnSi, as well as a low-temperature study of $S$ in a magnetic field. We find that…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
The Si/SiO$_2$ interface is populated by isolated trap states which modify its electronic properties. These traps are of critical interest for the development of semiconductor-based quantum sensors and computers, as well as nanoelectronic…
Interface-enhanced high-temperature superconductivity in one unit-cell (UC) FeSe films on SrTiO3(001) (STO) substrate has recently attracted much attention in condensed matter physics and material science. By combined in-situ scanning…