Related papers: Revealing Polymorph-Specific Transduction in WO$_3…
Using first-principles calculations, we report structural and electronic properties of CO, NO$_2$, and NO molecular adsorption on $\beta$-In$_2$Se$_3$ in comparison to a previous study on alpha-phase. Analysis and comparison of adsorption…
This article reports a concept of heat-induced topological modifications of non-layered WO 3 followed by successful synthesis of oxygen-vacant more-porous nanosheets with exposed active (002) facet. Experimental measurements and Density…
The physicochemical processes at the surfaces of semiconductor nanostructures involved in electrochemical and sensing devices are strongly influenced by the presence of intrinsic or extrinsic defects. To reveal the surface controlled…
The conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most researched materials. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT. Recent theoretical studies have…
The addition of electron donors to the vacant A site of defect-perovskite structure tungsten trioxide causes a series of structural and chemical phase transitions; for instance, in the well-known case of the sodium tungsten bronzes…
We present a theoretical study of the structure and functionality of ferroelastic domain walls in tungsten trioxide, WO$_3$. WO$_3$ has a rich structural phase diagram, with the stability and properties of the various structural phases…
The transfer of electrons between a solid surface and adsorbed atomic or molecular species is fundamental in natural and synthetic processes, being at the heart of most catalytic reactions and many sensors. In special cases, metallic…
Recently discovered double gamma/beta ({\gamma}/\b{eta}) polymorph Ga2O3 structures constitute a class of novel materials providing an option to modulate functional properties across interfaces without changing chemical compositions of…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
The mass storage and removal in solid conductors always played vital role on the technological applications such as modern batteries, permeation membranes and neuronal computations, which were seriously lying on the ion diffusion and…
The magnetic, thermodynamic and dielectric properties of the $\gamma$ - Fe${_2}$WO${_6}$ system is reported. Crystallizing in the centrosymmetric $Pbcn$ space group, this particular polymorph exhibits a number of different magnetic…
Using interlayer interaction to control functional heterostructures with atomic-scale designs has become one of the most effective interface-engineering strategies nowadays. Here, we demonstrate the effect of a crystalline LaFeO3 buffer…
The single electron transistor (SET) offers unparalled opportunities as a nano-scale electrometer, capable of measuring sub-electron charge variations. SETs have been proposed for read-out schema in solid-state quantum computing where…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
The observation of a two dimensional electron gas (2DEG) (1, 2), superconductivity (3, 4), magnetic effects (5) and electronic phase separation (6-8) at the interfaces of insulating oxides, especially LaAlO3/SrTiO3, has further enhanced the…
Energy and charge transfer across metal-semiconductor interfaces are the fundamental driving forces for a broad range of applications, such as computing, energy harvesting, and photodetection. However, the exact roles and physical…
Using first-principles calculations, we analyze the structural properties of tungsten trioxide WO3 . Our calculations rely on density functional theory and the use of the B1-WC hybrid functional, which provides very good agreement with…
Recent experiments demonstrate the synthesis of 2D black arsenic exhibits excellent electronic and transport properties for nanoscale device applications. Herein, we study by first principle calculations density functional theory together…
Electromagnetic properties depend on the composition of materials, i.e. either angstrom scales of molecules or, for metamaterials, subwavelength periodic structures. Each material behaves differently in accordance with the frequency of an…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…