Related papers: Room temperature electronic template effect of pre…
Because of its promising contribution to the bottom-up approach for nanofabrication of complex molecular architectures, self-organization is widely studied nowadays. Numerous studies have tackled supramolecular chirality or low-dimensional…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
A broadband, thermally stable absorber is essential for thermophotovoltaic (TPV) systems to simultaneously convert solar and industrial waste heat into usable energy to meet growing power demands. Here, we proposed an ingenious…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
We characterize the Mott insulating regime of a repulsively interacting Fermi gas of ultracold atoms in a three-dimensional optical lattice. We use in-situ imaging to extract the central density of the gas, and to determine its local…
Well-ordered stepped semiconductor surfaces attract intense attention owing to the regular arrangements of their atomic steps that makes them perfect templates for the growth of one- dimensional systems, e.g. nanowires. Here, we report on…
Oxygen conductors and transporters are important to several consequential renewable energy technologies, including fuel cells and syngas production. Separately, monolayer transition metal dichalcogenides (TMDs) have demonstrated significant…
Molecular building blocks interacting at the nanoscale organize spontaneously into stable mono- layers that display intriguing long-range ordering motifs on the surface of atomic substrates. The patterning process, if appropriately…
Using low-temperature scanning tunneling microscopy and spectroscopy, we have studied the proximity effect at the interfaces between superconducting Pb island structures and metallic Pb-induced striped-incommensurate phase formed on a…
Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
This paper presents a semiclassical model for the anisotropic thermal transport in III-V semiconductor superlattices (SLs). An effective interface rms roughness is the only adjustable parameter. Thermal transport inside a layer is described…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Heterostructures composed of pentacene (PEN) molecules and transition metal dichalchogenides (TMDs) are promising materials for small, flexible and lightweight photovoltaic devices and various other optoelectronic applications. The effects…
When a superconductor is placed in contact with a normal material, Cooper pairs penetrate the latter and induce superconductivity via the proximity effect. Despite its central role in quantum materials, superconducting devices and…
To realize room temperature ferromagnetic semiconductors is still a challenge in spintronics. Recent experiments have obtained two-dimensional (2D) room temperature ferromagnetic metals, such as monolayer MnSe2. In this paper, we proposed a…
Room temperature operation is mandatory for any optoelectronics technology which aims to provide low-cost compact systems for widespread applications. In recent years, an important technological effort in this direction has been made in…