相关论文: Electronic structure and thermoelectric properties…

The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…

Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…

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…

We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…

A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…

Unlike in conventional semiconductors, both the chemical potential and the band gap in bilayer graphene (BLG) can be tuned via application of external electric field. Among numerous device implications, this property also designates BLG as…

Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them…

The electronic band structure of Na$_{2}$KSb was studied by a combination of low-energy photoemission spectroscopy and density functional theory (DFT) calculations. The optical and photoemission quantum efficiency (QE) spectra, along with…

In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations…

Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…

Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…

We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…

The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure…

Recently, SnTe has gained attention due to its non-trivial topological nature and eco-friendly thermoelectric applications. We report a detailed temperature dependent electronic structure and thermodynamic properties of this compound using…

This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…

We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…

Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…

Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…