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Band Tail States: Speed Bump or End of the Road for Two-Dimensional Semiconductors?
Zherui Han, Robert K. A. Bennett, Davide Donadio +7
We propose that the path to realizing the full potential of two-dimensional (2D) electronics lies in understanding and mastering their energy band tail states (BTS). Unlike silicon…
kALDo 2.0: Scalable Thermal Transport from First Principles and Machine Learning Potentials
Giuseppe Barbalinardo, Zekun Chen, Dylan Folkner +5
We introduce kALDo2.0, an open-source Python package for computing vibrational, elastic, and thermal transport properties of solids from first principles and machine-learned intera…
Phonon dynamics and thermal conductivity of PtSe2 thin films: Impact of crystallinity and film thickness on heat dissipation
Alexandros El Sachat, Peng Xiao, Davide Donadio +11
We present a comparative investigation of the influence of crystallinity and film thickness on the acoustic and thermal properties of 2D layered PtSe2 thin films of varying thickne…
Mode Localization and Suppressed Heat Transport in Amorphous Alloys
Nicholas W. Lundgren, Giuseppe Barbalinardo, Davide Donadio
Glasses usually represent the lower limit for the thermal conductivity of solids, but a fundamental understanding of lattice heat transport in amorphous materials can provide desig…
Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
Giuseppe Barbalinardo, Zekun Chen, Nicholas W. Lundgren +1
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and co…
Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of MnGe compounds
Claudia Mangold, Shunda Chen, Giuseppe Barbalinardo +7
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal pr…
Mn-Intercalated MoSe under pressure: electronic structure and vibrational characterization of a dilute magnetic semiconductor
Shunda Chen, Virginia L. Johnson, Davide Donadio +1
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D…
Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach
Leyla Isaeva, Giuseppe Barbalinardo, Davide Donadio +1
We introduce a novel approach to model heat transport in solids, based on the Green-Kubo theory of linear response. It naturally bridges the Boltzmann kinetic approach in crystals…
Strongly Tunable Anisotropic Thermal Transport in MoS2 by Strain and Lithium Intercalation: First--Principles Calculations
Shunda Chen, Aditya Sood, Eric Pop +2
The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant…
Advances in the optimization of silicon-based thermoelectrics: a theory perspective
Davide Donadio
Thermoelectric devices convert temperature gradients into electrical power and vice versa, thus enabling energy scavenging from waste heat, sensing and cooling. Yet, many of these…
Selective Adsorption of a Supramolecular Structure on Flat and Stepped Gold Surfaces
Rengin Peköz, Davide Donadio
Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-in…
Native surface oxide turns alloyed silicon membranes into nanophononic metamaterials with ultra-low thermal conductivity
Shiyun Xiong, Daniele Selli, Sanghamitra Neogi +1
A detailed understanding of the relation between microscopic structure and phonon propagation at the nan oscale is essential to design materials with desired phononic and thermal p…
Microscopic Mechanism and Kinetics of Ice Formation at Complex Interfaces: Zooming in on Kaolinite
Gabriele C. Sosso, Tianshu Li, Davide Donadio +2
Most ice in nature forms thanks to impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these…
Simulation of dimensionality effects in thermal transport
Davide Donadio
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat…
Highly Anistoropic Thermal Conductivity of Arsenene: An ab initio Study
M. Zeraati, S. M. Vaez Allaei, I. Abdolhosseini Sarsari +2
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D hone…
Thermal conductivity of one-, two- and three-dimensional carbon
Luiz Felipe C. Pereira, Ivana Savić, Davide Donadio
Carbon atoms can form structures in one, two, and three dimensions due to its unique chemical versatility. In terms of thermal conductivity, carbon polymorphs cover a wide range fr…
Divergence of the Thermal Conductivity in Uniaxially Strained Graphene
Luiz Felipe C. Pereira, Davide Donadio
We investigate the effect of strain and isotopic disorder on thermal transport in suspended graphene by equilibrium molecular dynamics simulations. We show that the thermal conduct…
Autocatalytic and cooperatively-stabilized dissociation of water on a stepped platinum surface
Davide Donadio, Luca M. Ghiringhelli, Luigi Delle Site
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfac…
Atomistic simulations of heat transport in real-scale silicon nanowire devices
Ivan Duchemin, Davide Donadio
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched betw…
Ab initio investigation of the melting line of nitrogen at high pressure
Davide Donadio, Leonardo Spanu, Ivan Duchemin +2
Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram…
Theoretical investigation of methane under pressure
Leonardo Spanu, Davide Donadio, Detlef Hohl +1
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs…
Water on Pt(111): the importance of proton disorder
Luigi Delle Site, Luca M. Ghiringhelli, Oliviero Andreussi +2
The structure of a water adlayer on Pt(111) surface is investigated by extensive first principle calculations. Only allowing for proton disorder the ground state energy can be foun…
Ab-initio simulation of photoinduced transformation of small rings in amorphous silica
D. Donadio M. Bernasconi
We have studied the photoinduced transformation of small rings (3-membered) in amorphous silica by Car-Parrinello simulations. The process of ring opening leading to the formation…
Photoelasticity of sodium silicate glass from first principles
D. Donadio, M. Bernasconi, F. Tassone
Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (NaO)(SiO) (NS…