653 citations · 1.2k across the 30 of their papers we have counts for
24 papers · 1 filter
Epitaxial SiGeSn alloys for CMOS-compatible thermoelectric devices
Patrizio Graziosi, Damiano Marian, Andrea Tomadin +7
The integration of thermoelectric devices into mainstream microelectronic technological platform could be a major breakthrough in various fields within the \emph{so-called} Green-I…
Carrier scattering considerations and thermoelectric power factors of half-Heuslers
Rajeev Dutt, Bhawna Sahni, Yao Zhao +7
The electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scatt…
Thermoelectric transport and the role of different scattering processes in the half-Heusler NbFeSb
Bhawna Sahni, Yao Zhao, Zhen Li +3
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We us…
Collapse of the standard ferromagnetic domain structure in hybrid Co/Molecule bilayers
Mattia Benini, Andrei Shumilin, Rajib Kumar Rakshit +16
We show that, upon the chemisorption of organic molecules, Co thin films display a number of unique magnetic properties, including the giant magnetic hardening and the violation of…
Electrons and phonons in pentacene, insights from comparison between experiment and simulations
Luca Gnoli, Elisabetta Venuti, Matteo Masino +1
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns a…
Materials design criteria for ultra-high thermoelectric power factors in metals
Patrizio Graziosi, Kim-Isabelle Mehnert, Rajeev Dutt +2
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showe…
Machine learning unveils the materials physical properties driving thermoelectric generators efficiency: half-Heuslers case
Anastasiia Tukmakova, Patrizio Graziosi
We report the machine learning (ML)-based approach allowing thermoelectric generator (TEG) efficiency evaluation directly from 5 parameters: 2 physical properties - carriers densit…
Electron-phonon coupling and mobility modeling in organic semiconductors: method and application to tetracene polymorphs
Patrizio Graziosi, Raffaele Guido Della Valle, Tommaso Salzillo +5
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors.…
The role of electronic bandstructure shape in improving the thermoelectric power factor of complex materials
Patrizio Graziosi, Neophytos Neophytou
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their el…
Electronic transport computation in thermoelectric materials: From ab initio scattering rates to nanostructures
Neophytos Neophytou, Pankaj Priyadarshi, Zhen Li +1
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoel…
Electron and Hole Mobility of SnO2 from Full-Band Electron-Phonon and Ionized Impurity Scattering Computations
Zhen Li, Patrizio Graziosi, Neophytos Neophytou
Mobility is a key parameter for SnO2, which is extensively studied as a practical transparent oxide n-type semiconductor. In experiments, the mobility of electrons in bulk SnO2 sin…
ElecTra Code: Full-Band Electronic Transport Properties of Materials
Patrizio Graziosi, Zhen Li, Neophytos Neophytou
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…
Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor
Patrizio Graziosi, Zhen Li, Neophytos Neophytou
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to r…
Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
Zhen Li, Patrizio Graziosi, Neophytos Neophytou
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We…
Hierarchically nanostructured thermoelectric materials: Challenges and opportunities for improved power factors
Neophytos Neophytou, Vassilios Vargiamidis, Samuel Foster +9
The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriad…
Ultra-High Thermoelectric Power Factors in Narrow Gap Materials with Asymmetric Bands
Patrizio Graziosi, Neophytos Neophytou
We theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/…
Effective masses in complex band structures, a code to extract them
Patrizio Graziosi, Neophytos Neophytou
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 struc…
Impact of the scattering physics on the power factor of complex thermoelectric materials
Patrizio Graziosi, Chathurangi Kumarasinghe, Neophytos Neophytou
We assess the impact of the scattering physics assumptions on the thermoelectric properties of five Co-based p-type half-Heusler alloys by considering full energy-dependent scatter…
11,11,12,12-tetracyanonaphtho-2,6-quinodimethane in Contact with Ferromagnetic Electrodes for Organic Spintronics
Shengwei Shi, Zhengyi Sun, Xianjie Liu +8
Spinterface engineering has shown quite important roles in organic spintronics as it can improve spin injection or extraction. In this study, 11,11,12,12-tetracyanonaptho-2,6-quino…
Proposal for a spin MOSFET based on spin gapless semiconductors
Patrizio Graziosi
We propose a spintronic metal oxide semiconductor field effect transistor (spin MOSFET) where a spin gapless semiconductor (SGS) constitutes the channel and the drain is a ferromag…
Hybrid Interface States and Spin Polarization at Ferromagnetic Metal-Organic Heterojunctions: Interface Engineering for Efficient Spin Injection in Organic Spintronics
Shengwei Shi, Zhengyi Sun, Amilcar Bedoya-Pinto +7
Ferromagnetic metal-organic semiconductor (FM-OSC) hybrid interfaces have shown to play an important role for spin injection in organic spintronics. Here, 11,11,12,12-tetracyanonap…
Conditions for the growth of smooth La0.7Sr0.3MnO3 thin films by pulsed electron ablation
Patrizio Graziosi, Mirko Prezioso, Alessandro Gambardella +10
We report on the optimisation of the growth conditions of manganite La0.7Sr0.3MnO3 (LSMO) thin films prepared by Channel Spark Ablation (CSA). CSA belongs to pulsed electron deposi…
Hanle effect missing in a prototypical organic spintronic device
Alberto Riminucci, Mirko Prezioso, Chiara Pernechele +6
We investigate spin precession (Hanle effect) in the prototypical organic spintronic giant magnetoresistance (GMR) device La0.7Sr0.3MnO3(LSMO)/tris(8-hydroxyquinoline)(Alq3)/AlOx/C…
Unravelling the role of the interface for spin injection into organic semiconductors
Clément Barraud, Pierre Seneor, Richard Mattana +9
Whereas spintronics brings the spin degree of freedom to electronic devices, molecular/organic electronics adds the opportunity to play with the chemical versatility. Here we show…