Energy conversion and transport in molecular-scale junctions
Molecular-scale junctions (MSJs) have been considered the ideal testbed for probing
physical and chemical processes at the molecular scale. Due to nanometric confinement …
physical and chemical processes at the molecular scale. Due to nanometric confinement …
Ballistic thermoelectric properties of monolayer semiconducting transition metal dichalcogenides and oxides
Combining first-principles calculations with Landauer-Büttiker formalism, ballistic
thermoelectric transport properties of semiconducting two-dimensional transition metal …
thermoelectric transport properties of semiconducting two-dimensional transition metal …
Stochastic simulation of dissipative quantum oscillators
Generic open quantum systems are notoriously difficult to simulate unless one looks at
specific regimes. In contrast, classical dissipative systems can often be effectively described …
specific regimes. In contrast, classical dissipative systems can often be effectively described …
Quantum phonon transport in nanomaterials: combining atomistic with non-equilibrium green's function techniques
A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic
design strategies for smart nanodevices and nanomaterials. This requires the combination …
design strategies for smart nanodevices and nanomaterials. This requires the combination …
Ballistic thermoelectric transport properties of two-dimensional group III-VI monolayers
Ballistic transport and thermoelectric properties of group III-VI compounds (XY: X= B, Al, Ga,
In, Tl; Y= O, S, Se, Te, Po) are investigated based on first-principles calculations and …
In, Tl; Y= O, S, Se, Te, Po) are investigated based on first-principles calculations and …
Temperature-dependent thermal transport of single molecular junctions from semiclassical Langevin molecular dynamics
Thermal conductance of single molecular junctions at room temperature has been
measured recently using picowatt-resolution scanning probes. However, fully understanding …
measured recently using picowatt-resolution scanning probes. However, fully understanding …
Electronic and thermal signatures of phosphorene grain boundaries under uniaxial strain
Two-dimensional materials have great potential for applications as high-performance
electronic devices and efficient thermal rectificators. Among them, pristine phosphorene, a …
electronic devices and efficient thermal rectificators. Among them, pristine phosphorene, a …
Enhancement of thermoelectric efficiency of via nanostructuring
In this work, ab initio calculations based on density functional theory and the Landauer
formalism are carried out to investigate ballistic thermoelectric properties of T-Hf Se 2 …
formalism are carried out to investigate ballistic thermoelectric properties of T-Hf Se 2 …
An atomistic study of the thermoelectric signatures of CNT peapods
A Rodríguez Méndez… - The Journal of …, 2021 - ACS Publications
Carbon-based nanomaterials such as carbon nanotubes (CNTs) have a great potential for
applications in the development of high performance thermoelectric (TE) materials because …
applications in the development of high performance thermoelectric (TE) materials because …
[HTML][HTML] Tutorial on the stochastic simulation of dissipative quantum oscillators
Generic open quantum systems are notoriously difficult to simulate unless one looks at
specific regimes. In contrast, classical dissipative systems can often be effectively described …
specific regimes. In contrast, classical dissipative systems can often be effectively described …