相关论文: Impressive Electronic Transport in Be$_2$C Monolay…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including…
Over the last decade, progress in wide bandgap, III-V materials systems based on gallium nitride (GaN) has been a major driver in the realization of high power and high frequency electronic devices. Since the highly conductive,…
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
The electronic, phonon, and thermoelectric properties of a two-dimensional HfS2 monolayer are investigated by using the first-principles calculations combined with the Boltzmann transport theory. The band valleys of the HfS2 monolayer can…
Two-dimensional transition metal dichalcogenides show great potential as promising thermoelectric materials due to their lower dimensionality, the unique density of states and quantum confinement of carriers. The effect of mechanical strain…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
We report on the fabrication of field-effect transistors based on single and bilayers of the semiconductor WS2 and the investigation of their electronic transport properties. We find that the doping level strongly depends on the device…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
Th$_3$Te$_4$ materials are potential candidates for commercial thermoelectric (TE) materials at high-temperature due to their superior physical properties. We incorporate the multiband Boltzmann transport equations with firstprinciples…
When complex mechanisms are involved, pinpointing high-performance materials within large databases is a major challenge in materials discovery. We focus here on phonon-limited conductivities, and study 2D semiconductors doped by field…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…
We numerically study the disorder effect on the thermoelectric and thermal transport for bilayer graphene under a strong perpendicular magnetic field. In the unbiased case, we find that the thermoelectric transport has similar properties as…
We investigate thermoelectric (TE) properties of two-dimensional materials possessing two Dirac bands (a Dirac band) and a nonlinear band within the three-(two-)band model using linearized Boltzmann transport theory and relaxation time…
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 report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Gr${\rm \ddot{u}}$neisen behavior in a…
By means of high-pressure resistivity measurements on single crystals, we investigate the charge transport properties of Cu$_x$PdTe$_2$, notable for the combination of topological type-II Dirac semimetallic properties with superconductivity…