相关论文: Unexpected large electrostatic gating by pyroelect…
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density…
Graphene-oxide hybrid structures offer the opportunity to combine the versatile functionalities of oxides with the excellent electronic transport in graphene. Understanding and controlling how the dielectric environment affects the…
A ferroelectric is a material with a polar structure whose polarity can be reversed by applying an electric field. In metals, the itinerant electrons tend to screen electrostatic forces between ions, helping to explain why polar metals are…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
The unique property of bilayer graphene to show a band gap tunable by external electrical fields enables a variety of different device concepts with novel functionalities for electronic, optoelectronic and sensor applications. So far the…
Solid-state cooling presents an energy-efficient and environmentally friendly alternative to traditional refrigeration technologies that rely on thermodynamic cycles involving greenhouse gases. However, conventional caloric effects face…
Van der Waals (vdW) assembly of two-dimensional materials has been long recognized as a powerful tool to create unique systems with properties that cannot be found in natural compounds. However, among the variety of vdW heterostructures and…
Thermoelectric power of a material, typically governed by its band structure and carrier density, can be varied by chemical doping that is often restricted by solubility of the dopant. Materials showing large thermoelectric power are useful…
Transition metal oxides hold great potential for the development of new device paradigms because of the field-tunable functionalities driven by their strong electronic correlations, combined with their earth abundance and environmental…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…
The electrocaloric (EC) effect is the reversible change in temperature and/or entropy of a material when it is subjected to an adiabatic electric field change. Our tight-binding calculations linked to Fermi statistics, show that the EC…
Flexoelectric effect is the coupling between strain, polarization and their gradients, which are prominent at the nanoscale. Although this effect is important to understand nanostructures, such as domain walls in ferroelectrics, its…
We use molecular dynamics with a first-principles-based shell model potential to study the electrocaloric effect (ECE) in lithium niobate, LiNbO$_3$, and find a giant electrocaloric effect along a line passing through the ferroelectric…
Van der Waals heterostructures display a rich variety of unique electronic properties. To identify novel transport mechanisms, nonlocal measurements have been widely used, wherein a voltage is measured at contacts placed far away from the…
We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der…
Obtaining strong magnetoelectric couplings in bulk materials and heterostructures is an ongoing challenge. We demonstrate that manganite heterostructures of the form ${\rm (Insulator)/(LaMnO_3)_n/(CaMnO_3)_n/(Insulator)}$ show strong…
Obtaining strong magnetoelectric couplings in bulk materials and heterostructures is an ongoing challenge. We demonstrate that manganite heterostructures of the form ${\rm (Insulator)/(LaMnO_3)_n/(CaMnO_3)_n/(Insulator)}$ show strong…
Graphite nanofibers (GNFs) have been demonstrated to be a promising material for hydrogen storage and heat management in electronic devices. Here, by means of first-principles and transport simulations, we show that GNFs can also be an…
Charge transfer is a fundamental interface process that can be harnessed for light detection, photovoltaics, and photosynthesis. Recently, charge transfer was exploited in nanophotonics to alter plasmon polaritons by involving additional…