2021

Li, Zhen, Graziosi, Patrizio and Neophytou, Neophytos (2021) Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles. Physical Review B (Condensed Matter and Materials Physics), 104 (19). 195201 . doi:10.1103/PhysRevB.104.195201

2020

Vargiamidis, Vassilios, Vasilopoulos, P., Tahir, M. and Neophytou, Neophytos (2020) Berry curvature, orbital magnetization, and Nernst effect in biased bilayer WSe2. Physical Review B (Condensed Matter and Materials Physics), 102 (23). doi:10.1103/PhysRevB.102.235426

Neophytou, Neophytos, Vargiamidis, Vassilios, Foster, Samuel, Graziosi, Patrizio, de Sousa Oliveira, Laura, Chakraborty, Dhritiman, Li, Zhen, Thesberg, Mischa, Kosina, Hans, Bennett, Nick, Pennelli, Giovanni and Narducci, Dario (2020) Hierarchically nanostructured thermoelectric materials : challenges and opportunities for improved power factors. The European Physical Journal B, 93 (11). 213. doi:10.1140/epjb/e2020-10455-0

Archetti, Damiano and Neophytou, Neophytos (2020) Thermoelectric properties of InA nanowires from full-band atomistic simulations. Molecules, 25 (22). 5350. doi:10.3390/molecules25225350

de Sousa Oliveira, Laura, Hosseini, S. Aria, Greaney, Alex and Neophytou, Neophytos (2020) Heat current anticorrelation effects leading to thermal conductivity reduction in nanoporous Si. Physical Review B, 102 (20). 205405. doi:10.1103/PhysRevB.102.205405

Graziosi, Patrizio and Neophytou, Neophytos (2020) Ultra-high thermoelectric power factors in narrow gap materials with asymmetric bands. The Journal of Physical Chemistry C, 124 (34). pp. 18462-18473. doi:10.1021/acs.jpcc.0c05457

Chakraborty, Dhritiman, Karamitaheri, Hossein, de Sousa Oliveira, Laura and Neophytou, Neophytos (2020) Effect of wave versus particle phonon nature in thermal transport through nanostructures. Computational Materials Science, 180 . 109712. doi:10.1016/j.commatsci.2020.109712

Graziosi, Patrizio, Kumarasinghe, Chathurangi and Neophytou, Neophytos (2020) Material descriptors for the discovery of efficient thermoelectrics. ACS Applied Energy Materials, 3 (6). pp. 5913-5926. doi:10.1021/acsaem.0c00825

2019

Neophytou, Neophytos, Foster, Samuel, Vargiamidis, Vassilios, Pennelli, G. and Narducci, D. (2019) Nanostructured potential well/barrier engineering for realizing unprecedentedly large thermoelectric power factors. Materials Today Physics, 11 . 100159. doi:10.1016/j.mtphys.2019.100159

Graziosi, Patrizio, Kumarasinghe, Chathurangi and Neophytou, Neophytos (2019) Impact of the scattering physics on the power factor of complex thermoelectric materials. Journal of Applied Physics, 126 (15). 155701. doi:10.1063/1.5116793

Vargiamidis, Vassilios, Thesberg, Mischa and Neophytou, Neophytos (2019) Theoretical model for the Seebeck coefficient in superlattice materials with energy relaxation. Journal of Applied Physics, 126 (5). 055105. doi:10.1063/1.5108607

de Sousa Oliveira, Laura and Neophytou, Neophytos (2019) Large-scale molecular dynamics investigation of geometrical features in nanoporous Si. Physical Review B (Condensed Matter and Materials Physics), 100 (3). 035409. doi:10.1103/PhysRevB.100.035409

Foster, Samuel and Neophytou, Neophytos (2019) Effectiveness of nanoinclusions for reducing bipolar effects in thermoelectric materials. Computational Materials Science, 164 . pp. 91-98. doi:10.1016/j.commatsci.2019.04.005

Kumarasinghe, Chathurangi and Neophytou, Neophytos (2019) Band alignment and scattering considerations for enhancing the thermoelectric power factor of complex materials : the case of Co-based half-Heusler alloys. Physical Review B (Condensed Matter and Materials Physics), 99 (19). 195202. doi:10.1103/PhysRevB.99.195202

Foster, Samuel and Neophytou, Neophytos (2019) Doping optimization for the power factor of bipolar thermoelectric materials. Journal of Electronic Materials, 48 . pp. 1889-1895. doi:10.1007/s11664-018-06857-1

Chakraborty, Dhritiman, de Sousa Oliveira, Laura and Neophytou, Neophytos (2019) Enhanced phonon boundary scattering at high temperatures in hierarchically disordered nanostructures. Journal of Electronic Materials, 48 . pp. 1909-1916. doi:10.1007/s11664-019-06959-4

Chakraborty, Dhritiman, Foster, Samuel and Neophytou, Neophytos (2019) Monte Carlo simulations for phonon transport in silicon nanomaterials. Materials Today: Proceedings, 8 . pp. 652-661. doi:10.1016/j.matpr.2019.02.065

Neophytou, N., Foster, S., Vargiamaidis, V., Chakraborty, D., Oliveira, L., Kumarasinghe, C. and Thesberg, M. (2019) Simulation Studies of Nanostructured Thermoelectric Materials. In: 2018 IEEE 18th International Conference on Nanotechnology (IEEE-NANO) , Cork, Ireland pp. 420-425. doi:10.1109/NANO.2018.8626378

Vargiamidis, Vassilios and Neophytou, Neophytos (2019) Hierarchical nanostructuring approaches for thermoelectric materials with high power factors. Physical Review B (Condensed Matter and Materials Physics), 99 (4). 045405 . doi:10.1103/PhysRevB.99.045405

Chakraborty, Dhritiman, Brooke, Joshua, Hulse, Nicholas C. S. and Neophytou, Neophytos (2019) Thermal rectification optimization in nanoporous Si using Monte Carlo simulations. Journal of Applied Physics, 126 (18). 184303. doi:10.1063/1.5119806

2018

Chakraborty, Dhritiman, Foster, Samuel and Neophytou, Neophytos (2018) Monte Carlo phonon transport simulations in hierarchically disordered silicon nanostructures. Physical Review B (Condensed Matter and Materials Physics), 98 (11). 115435 . doi:10.1103/PhysRevB.98.115435

Vargiamidis, Vassilios, Foster, Samuel and Neophytou, Neophytos (2018) Thermoelectric power factor in nanostructured materials with randomized nanoinclusions. Physica Status Solidi (a) . 1700997. doi:10.1002/pssa.201700997

Graziosi, Patrizio and Neophytou, Neophytos (2018) Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds. Journal of Applied Physics, 123 (8). 084503. 084503. doi:10.1063/1.5011328

Graziosi, Patrizio and Neophytou, Neophytos (2018) Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds. Journal of Applied Physics, 123 (8). 084503. doi:10.1063/1.5011328

Oliveira, Laura de Sousa, Vargiamidis, Vassillios and Neophytou, Neophytos (2018) Transport simulations in hierarchically disordered nanostructures for thermoelectric material design. Discussion Paper. IEEE Nanotechnology Materials and Devices Conference : Institute of Electrical and Electronics Engineers.

2017

Foster, Samuel, Thesberg, Mischa and Neophytou, Neophytos (2017) Thermoelectric power factor of nanocomposite materials from two-dimensional quantum transport simulations. Physical Review B (Condensed Matter and Materials Physics), 96 (19). 195425. doi:10.1103/PhysRevB.96.195425

Thesberg, Mischa, Kosina, Hans and Neophytou, Neophytos (2017) On the Lorenz number of multiband materials. Physical Review B (Condensed Matter and Materials Physics), 95 (12). 125206. doi:10.1103/PhysRevB.95.125206

Lu, Yi, Wang, Xiayang, Higgins, Matthew D., Noel, Adam, Neophytou, Neophytos and Leeson, Mark S. (2017) Energy requirements of error correction codes in diffusion-based molecular communication systems. Nano Communication Networks, 11 . pp. 24-35.

2016

Thesberg, Mischa, Kosina, Hans and Neophytou, Neophytos (2016) On the effectiveness of the thermoelectric energy filtering mechanism in low-dimensional superlattices and nano-composites. Journal of Applied Physics, 120 (23). 234302. doi:10.1063/1.4972192

Bennett, Nick S., Byrne, Daragh, Cowley, Aidan and Neophytou, Neophytos (2016) Dislocation loops as a mechanism for thermoelectric power factor enhancement in silicon nano-layers. Applied Physics Letters, 109 (17). 173905. doi:10.1063/1.4966686

Perez-Taborda, Jaime Andres, Muñoz Rojo, Miguel, Maiz, Jon, Neophytou, Neophytos and Martin-Gonzalez, Marisol (2016) Ultra-low thermal conductivities in large-area Si-Ge nanomeshes for thermoelectric applications. Scientific Reports, 6 . 32778. doi:10.1038/srep32778

Karamitaheri, Hossein and Neophytou, Neophytos (2016) On the channel width-dependence of the thermal conductivity in ultra-narrow graphene nanoribbons. Applied Physics Letters, 109 (6). 063102. doi:10.1063/1.4960528

Karamitaheri, Hossein and Neophytou, Neophytos (2016) Phonon transport effects in one-dimensional width-modulated graphene nanoribbons. Journal of Applied Physics, 119 (24). 244302. doi:10.1063/1.4954021

Neophytou, Neophytos and Karamitaheri, Hossein (2016) Phonon transport simulations in low-dimensional disordered graphene nanoribbons. IEEE Transactions on Nanotechnology, 15 (3). pp. 339-347. doi:10.1109/TNANO.2016.2524593

Neophytou, Neophytos and Thesberg, Mischa (2016) Modulation doping and energy filtering as effective ways to improve the thermoelectric power factor. Journal of Computational Electronics, 15 (1). pp. 16-26. doi:10.1007/s10825-016-0792-7

Thesberg, Mischa, Pourfath, M., Neophytou, Neophytos and Kosina, Hans (2016) The fragility of thermoelectric power factor in cross-plane superlattices in the presence of nonidealities : a quantum transport simulation approach. Journal of Electronic Materials, 45 (3). pp. 1584-1588. doi:10.1007/s11664-015-4124-7

2015

Thesberg, Mischa, Pourfath, Mahdi, Kosina, Hans and Neophytou, Neophytos (2015) The influence of non-idealities on the thermoelectric power factor of nanostructured superlattices. Journal of Applied Physics, 118 (22). 224301. doi:10.1063/1.4936839

Neophytou, Neophytos, Karamitaheri, Hossein and Kosina, Hans (2015) Use of field-effect density modulation to increase ZT for Si nanowires : a simulation study. Journal of Electronic Materials, 44 (6). pp. 1599-1605. doi:10.1007/s11664-014-3488-4

Karamitaheri, Hossein, Pourfath, Mahdi, Kosina, Hans and Neophytou, Neophytos (2015) Low-dimensional phonon transport effects in ultranarrow disordered graphene nanoribbons. Physical Review B (Condensed Matter and Materials Physics), 91 (16). 165410 . doi:10.1103/PhysRevB.91.165410

Neophytou, Neophytos (2015) Prospects of low-dimensional and nanostructured silicon-based thermoelectric materials : findings from theory and simulation. The European Physical Journal B, 88 (4). 86. doi:10.1140/epjb/e2015-50673-9

2014

Wolf, Stefanie, Neophytou, Neophytos, Stanojevic, Zlatan and Kosina, Hans (2014) Monte Carlo simulations of thermal conductivity in nanoporous si membranes. Journal of Electronic Materials, Volume 43 (Number 10). pp. 3870-3875. doi:10.1007/s11664-014-3324-x

Karamitaheri, Hossein, Neophytou, Neophytos and Kosina, Hans (2014) Use of atomistic phonon dispersion and Boltzmann transport formalism to study the thermal conductivity of narrow Si nanowires. Journal of Electronic Materials, Volume 43 (Number 6). pp. 1829-1836. doi:10.1007/s11664-013-2884-5

Narducci, Dario, Lorenzi, Bruno, Zianni, Xanthippe, Neophytou, Neophytos, Frabboni, Stefano, Gazzadi, Gian Carlo, Roncaglia, Alberto and Suriano, Francesco (2014) Enhancement of the power factor in two-phase silicon-boron nanocrystalline alloys. Physica Status Solidi (a), 211 (6). pp. 1255-1258. doi:10.1002/pssa.201300130

Neophytou, Neophytos, Zianni, Xanthippi, Kosina, Hans, Frabboni, Stefano, Lorenzi, Bruno and Narducci, Dario (2014) Power factor enhancement by inhomogeneous distribution of dopants in two-phase nanocrystalline systems. Journal of Electronic Materials, Volume 43 (Number 6). pp. 1896-1904. doi:10.1007/s11664-013-2898-z

Wolf, Stefanie, Neophytou, Neophytos and Kosina, Hans (2014) Thermal conductivity of silicon nanomeshes : effects of porosity and roughness. Journal of Applied Physics, Volume 115 (Number 20). Article number 204306. doi:10.1063/1.4879242

Lorenzi, B., Narducci, D., Tonini, R., Frabboni, S., Gazzadi, G. C., Ottaviani, G., Neophytou, Neophytos and Zianni, X. (2014) Paradoxical enhancement of the power factor of polycrystalline silicon as a result of the formation of nanovoids. Journal of Electronic Materials, Volume 43 (Number 10). pp. 3812-3816. doi:10.1007/s11664-014-3170-x

Karamitaheri, Hossein, Neophytou, Neophytos and Kosina, Hans (2014) Anomalous diameter dependence of thermal transport in ultra-narrow Si nanowires. Journal of Applied Physics, Volume 115 (Number 2). Article number 024302. doi:10.1063/1.4858375

Neophytou, Neophytos and Kosina, Hans (2014) Gated Si nanowires for large thermoelectric power factors. Applied Physics Letters, Volume 105 (Number 7). Article number 073119. doi:10.1063/1.4893977

2013

Neophytou, Neophytos, Zianni, Xanthippi, Kosina, Hans, Frabboni, Stefano, Lorenzi, Bruno and Narducci, Dario (2013) Simultaneous increase in electrical conductivity and Seebeck coefficient in highly boron-doped nanocrystalline Si. Nanotechnology, 24 (20). 205402. doi:10.1088/0957-4484/24/20/205402

Neophytou, Neophytos, Karamitaheri, Hossein and Kosina, Hans (2013) Atomistic calculations of the electronic, thermal, and thermoelectric properties of ultra-thin Si layers. Journal of Computational Electronics, Volume 12 (Number 4). pp. 611-622. doi:10.1007/s10825-013-0522-3