Related papers: Large thermoelectric efficiency of doped polythiop…
This work investigates how site-specific doping can enhance the thermoelectric performance of tetragonal Cu$_{2}$S using Density functional Theory and Projected Atomic Orbital Framework for Electronic Transport. We address the gap in…
We describe here a novel approach to the subject of thermoelectric devices. The current best thermoelectrics are based on heavily doped semiconductors or semimetal alloys. We show that utilization of electric field effect or ferroelectric…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…
We theoretically investigate the enhancement of thermoelectric cooling performance in thermoelectric devices made of materials with inhomogeneous thermal conductivity, beyond the usual practice of enhancing thermoelectric figure of merit…
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…
Graphene has been widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…
Thermoelectric properties of a C60 molecular transistor are studied using Green function formalism in linear response regime. A tight-binding model is used to investigate the effect of the dimerization and coupling geometry on the…
Coupled double quantum dots (c-2QD) connected to leads have been widely adopted as prototype model systems to verify interference effects on quantum transport at the nanoscale. We provide here an analytic study of the thermoelectric…
In search of origin and mechanism of the high-dose high-temperature TL emission with presence of the peak `B` about thirty batches of LiF:Mg,Cu,P detectors with different dopants` concentration were produced and comprehensive studies of…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Thermoelectric materials offer a promising route for efficient heat-to-power conversion. In search of materials functional at high and low operating temperatures, we investigate the thermoelectric properties of two-dimensional lead halide…
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…
We present a finite-temperature extension of the retarded cumulant Green's function for calculations of exited-state and thermodynamic properties of electronic systems. The method incorporates a cumulant to leading order in the screened…
Despite the uniquely high thermal conductivity of graphene is well known, the exploitation of graphene into thermally conductive nanomaterials and devices is limited by the inefficiency of thermal contacts between the individual nanosheets.…
The effects of Rh doping on the thermoelectric properties of Pt1-xRhxAs2 (x = 0, 0.005, and 0.01) with pyrite structure were studied by conducting measurements of electrical resistivity rho, Seebeck coefficient S, and thermal conductivity…
Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…
Electronic structures of undoped and doped cyclic polythiophene (PT) are studied using modified $\sigma$-bond compressibility model. Cyclic PT doped with odd number of bipolarons creates an aromatic polyene backbone containing (4$n$+2)…
The thermoelectric characteristics of lead selenium (PbSe) doped with gallium (Ga) are investigated in this study. When the lead sulfide (PbSe) is tuned with appropriate dopants, it exhibits satisfactory ZT values, hence making it a…
High thermoelectric energy conversion efficiency requires a large figure-of-merit, zT, over a broad temperature range. To achieve this, we optimize the carrier concentrations of n-type PbTe from room up to hot-end temperatures by co-doping…