相关论文: First-principles screening of materials with extre…

Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…

The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…

In this work, we derive a three-dimensional effective mass that is suitable for treatment of electrons in anisotropic semiconductors. We show that it is possible to define a scalar anisotropic three-dimensional mass that reduces to a…

We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…

We perform the first high-throughput search and evaluation of materials that can serve as excellent low-mass dark matter detectors. Using properties of close to one thousand materials from the Materials Project database, we project the…

The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…

A code to extract the effective masses for the density of states and the conductivity of an arbitrary band structure is presented and the meaning of these masses for the band structure transport properties is clarified. The code, named…

The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic…

The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto-)transport properties, or band extrema characteristics yielding carrier densities and density of…

The speed of integrated circuits is ultimately limited by the mobility of electrons or holes, which depend on the effective mass in a semiconductor. Here, building on an analogy with electromagnetic metamaterials and transformation optics,…

The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…

Carbon nanotube networks are one of the candidate materials to function as malleable, transparent, conducting films, with the technologically promising application of being used as flexible electronic displays. Nanotubes disorderly…

We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…

Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…

For semiconductors used in photovoltaic devices, the effective mass approximation allows calculation of important material properties from first-principles calculations, including optical properties (e.g. exciton binding energies), defect…