Research_v4
We have worked on the effects that chemical impurities have on the large-scale mechanical behavior of solids; these may include significant changes like a transition from brittle to ductile response to external load.
Recent Publications in mechanochemistry
2015
Cubuk, S. S. Schoenholz, Rieser, Malone, Rottler, Durian, Kaxiras, Liu. Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods. Physical Review Letters. 2015;114:108001.
Cubuk, S. S. Schoenholz, Rieser, Malone, Rottler, Durian, Kaxiras, Liu. Identifying Structural Flow Defects in Disordered Solids Using Machine-Learning Methods. Physical Review Letters. 2015;114:108001.
Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, Duin ACT. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. Physical Chemistry Chemical Physics. 2015;17:3832–3840.
Ostadhossein A, Cubuk ED, Tritsaris GA, Kaxiras E, Zhang S, Duin ACT. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. Physical Chemistry Chemical Physics. 2015;17:3832–3840.
2012
Zhao K, Tritsaris G, Pharr M, Wang W, Okeke O, Suo Z, Vlassak J, Kaxiras E. Reactive Flow in Silicon Electrodes Assisted by the Insertion of Lithium. NanoLetters. 2012;12:4397–4403.
Zhao K, Tritsaris G, Pharr M, Wang W, Okeke O, Suo Z, Vlassak J, Kaxiras E. Reactive Flow in Silicon Electrodes Assisted by the Insertion of Lithium. NanoLetters. 2012;12:4397–4403.
Recent Publications in Heterogeneous catalysis
2015
Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania. Journal of Physical Chemistry Letters. 2015;6:1624–1627.
Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania. Journal of Physical Chemistry Letters. 2015;6:1624–1627.
2014
Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study. Journal of Physical Chemistry C . 2014;118:27393–27401.
Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study. Journal of Physical Chemistry C . 2014;118:27393–27401.
COMPUTATIONAL TOOLS AND METHODS
We have developed a method based on Time-Dependent Density Functional Theory (TD-DFT) to calculate excitations in solids due to light absorption. This methodology is built on top of the SIESTA method for doing ab-initio DFT calculations with a localized orbital basis. It is capable of handling system containing of order 1,000 atoms and evolving the time-dependent Schroedinger equations for coupled electron-ion dynamics, for time scales of several hundred femtoseconds. This method allows us to study interesting phenomena related to light excitations, by revealing the mechanisms of charge carrier dynamics to elucidate the structural and chemical features that strongly affect such processes.
Recent Publications in Photoexcitations and charge dynamics
2015
Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania. Journal of Physical Chemistry Letters. 2015;6:1624–1627.
Kolesov G, Vinichenko D, Tritsaris G, Friend C, Kaxiras E. Anatomy of the Photochemical Reaction: Excited-State Dynamics Reveals the C−H Acidity Mechanism of Methoxy Photo-oxidation on Titania. Journal of Physical Chemistry Letters. 2015;6:1624–1627.
2014
Tritsaris G, Malone B, Kaxiras E. Structural stability and electronic properties of low-index surfaces of SnS. Journal of Applied Physics. 2014;115:173702.
Tritsaris G, Malone B, Kaxiras E. Structural stability and electronic properties of low-index surfaces of SnS. Journal of Applied Physics. 2014;115:173702.
Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study. Journal of Physical Chemistry C . 2014;118:27393–27401.
Tritsaris G, Vinichenko D, Kolesov G, Friend C, Kaxiras E. Dynamics of the Photogenerated Hole at the Rutile TiO2(110)/Water Interface: A Nonadiabatic Simulation Study. Journal of Physical Chemistry C . 2014;118:27393–27401.
2D Materials
Old-Metamaterials
We study the structure and electronic and optical properties of low-dimensional, nano-scale systems; examples of such systems include carbon nanotubes, graphene nanoflakes and nanowires. Recent advances in this field include the production of single layers of metal-dichalcogenides (like MoS2, WSe2, etc.) which have semiconducting character, and their combination with graphene (a semi-metal) or hexagonal boron nitride (h-BN, an insulator) layers.
Recent Publications in 2D Materials
2022
Chaves A, Larson D, Kaxiras E, Antonelli A. Out-of-plane thermoelectric performance for p-doped GeSe. Physical Review B. 2022;105(20):205201. doi:10.1103/PhysRevB.105.205201
Chaves A, Larson D, Kaxiras E, Antonelli A. Out-of-plane thermoelectric performance for p-doped GeSe. Physical Review B. 2022;105(20):205201. doi:10.1103/PhysRevB.105.205201
2021
Chaves A, Larson D, Kaxiras E, Antonelli A. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B. 2021;104(11):115204. doi:10.1103/PhysRevB.104.115204
Chaves A, Larson D, Kaxiras E, Antonelli A. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B. 2021;104(11):115204. doi:10.1103/PhysRevB.104.115204
Zhang K, Guo Y, Larson D, Zhu Z, Fang S, Kaxiras E, Kong J, Huang S. Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures. ACS nano. 2021;15(9):14394–14403. doi:10.1021/acsnano.1c03779
Zhang K, Guo Y, Larson D, Zhu Z, Fang S, Kaxiras E, Kong J, Huang S. Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures. ACS nano. 2021;15(9):14394–14403. doi:10.1021/acsnano.1c03779
Pizzochero M, Tepliakov N, Mostofi A, Kaxiras E. Electrically Induced Dirac Fermions in Graphene Nanoribbons. Nano Letters. 2021;21(21):9332–9338. doi:10.1021/acs.nanolett.1c03596
Pizzochero M, Tepliakov N, Mostofi A, Kaxiras E. Electrically Induced Dirac Fermions in Graphene Nanoribbons. Nano Letters. 2021;21(21):9332–9338. doi:10.1021/acs.nanolett.1c03596
2020
Chaves A, Antonelli A, Larson D, Kaxiras E. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B. 2020;102(12):125116. doi:10.1103/PhysRevB.102.125116
Chaves A, Antonelli A, Larson D, Kaxiras E. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B. 2020;102(12):125116. doi:10.1103/PhysRevB.102.125116