2023

Graziosi, Patrizio and Neophytou, Neophytos (2023) The role of electronic bandstructure shape in improving the thermoelectric power factor of complex materials. ACS Applied Electronic Materials . doi:10.1021/acsaelm.3c00887 ISSN 2637-6113. (In Press)

Graziosi, Patrizio, Li, Zhen and Neophytou, Neophytos (2023) ElecTra code : Full-band electronic transport properties of materials. Computer Physics Communications, 287 . 108670. doi:10.1016/j.cpc.2023.108670 ISSN 0010-4655.

Priyadarshi, Pankaj and Neophytou, Neophytos (2023) Computationally efficient Monte Carlo electron transport algorithm for nanostructured thermoelectric material configurations. Journal of Applied Physics, 133 (5). 054301. doi:10.1063/5.0134466 ISSN 0021-8979.

2022

Li, Zhen, Graziosi, Patrizio and Neophytou, Neophytos (2022) Electron and hole mobility of SnO2 from full-band electron-phonon and ionized impurity scattering computations. Crystals, 12 (11). 1591. doi:10.3390/cryst12111591 ISSN 2073-4352.

Hosseini, S. Aria, Davies, Alathea, Dickey, Ian, Neophytou, Neophytos, Greaney, P. Alex and de Sousa Oliveira, Laura (2022) Super-suppression of long phonon mean-free-paths in nano-engineered Si due to heat current anticorrelations. Materials Today Physics, 27 . 100719. doi:10.1016/j.mtphys.2022.100719 ISSN 2542-5293.

Serrano-Claumarchirant, José F., Hamawandi, Bejan, Ergül, Adem B., Cantarero, Andrés, Gómez, Clara M., Priyadarshi, Pankaj, Neophytou, Neophytos and Toprak, Muhammet S. (2022) Thermoelectric inks and power factor tunability in hybrid films through all solution process. ACS Applied Materials & Interfaces, 14 (17). pp. 19295-19303. doi:10.1021/acsami.1c24392 ISSN 1944-8244.

Graziosi, Patrizio, Li, Zhen and Neophytou, Neophytos (2022) Bipolar conduction asymmetries lead to ultra-high thermoelectric power factor. Applied Physics Letters, 120 (7). 072102. doi:10.1063/5.0076967 ISSN 1077-3118.

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 ISSN 1098-0121.

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 ISSN 1098-0121.

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 ISSN 1434-6036.

Archetti, Damiano and Neophytou, Neophytos (2020) Thermoelectric properties of InA nanowires from full-band atomistic simulations. Molecules, 25 (22). 5350. doi:10.3390/molecules25225350 ISSN 1420-3049.

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 ISSN 2469-9950.

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 ISSN 1932-7447.

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 ISSN 0927-0256.

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 ISSN 2574-0962.

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 ISSN 2542-5293.

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 ISSN 0021-8979.

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 ISSN 0021-8979.

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 ISSN 1098-0121.

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 ISSN 0927-0256.

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 ISSN 1098-0121.

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 ISSN 0361-5235.

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 ISSN 0361-5235.

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 ISSN 22147853.

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 ISSN 1098-0121.

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 ISSN 0021-8979.

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 ISSN 1098-0121.

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 ISSN 0031-8965.

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 ISSN 1089-7550.

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 ISSN 0021-8979.

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 ISSN 1098-0121.

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 ISSN 1098-0121.

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. ISSN 1878-7789.

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 ISSN 0021-8979.

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 ISSN 0003-6951.

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 ISSN 2045-2322.

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 ISSN 0003-6951.

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 ISSN 0021-8979.

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 ISSN 1536-125X.

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 ISSN 1569-8025.

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 ISSN 0361-5235.

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 ISSN 0021-8979.

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 ISSN 0361-5235.

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 ISSN 1098-0121.

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 ISSN 1434-6028.

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 ISSN 0361-5235.

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 ISSN 0361-5235.

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 ISSN 0031-8965.

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 ISSN 0361-5235.

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 ISSN 0021-8979.

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 ISSN 0361-5235.

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 ISSN 0021-8979.

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 ISSN 0003-6951.

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 ISSN 0957-4484.

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 ISSN 1569-8025.