Research

Research overview

We are one of the originating and main contributing groups in the new field of ab-initio thermal transport [1,2], having also introduced high throughput and machine learning approaches into this field [3]. Some of our scientific contributions concern nanostructured thermoelectrics, particularly on the concept of Nanoparticle Embedded in Alloy Thermoelectric (NEAT) materials [4], and the theoretical understanding of thermal transport in nanowires [5]. Another influential part of our research deals with low dimensional materials, including graphene [6,7].

We are the creators of shengBTE, an open source software capable of predicting the thermal conductivity of periodic crystals without using any adjustable parameters. More recently, we have released almaBTE, which contains all the capabilities of shengBTE and extends them to inhomogeneous materials, in a completey new and more powerful implementation.

We are also actively involved in industrial research, and have several patents.

Current projects:

· 2020-2023: FOCUS: Multiscale modeling of lithium transport in solid and hybrid Li-ion electrolytes and their interfaces. CEA, France.

· 2023-2028: BATMAN, PEPR Batteries, Agence Nationale de la Recherche, France.

Previous projects

· 2019-2022: PREDICT: Predictive calculations for new battery materials. Carnot Institute, France.

· 2018-2021: CODIS: high throughput Computation Of Defects In Semiconductors. ANR, France.

· 2017-2020: MAPPE: design des matériaux novateurs par apprentissage automatique. Carnot institute, France.

· 2016-2019: modeling thermoelectric transport coefficients of multicomponent solid solutions. Industrial contract financed by APERAM.

· 2015-2018: all-scale predictive design of heat management material structures with applications in power electronics (ALMA). Coordinated by N. Mingo. Six partner project funded by the European Union’s Horizon 2020 Research and Innovation Programme, grant number 645776. This project received the "Etoiles d'Europe" prize from the French government in 2018.

· 2016-2018: SIMSTOCK: Screening chemical reactions for reversible hydrogen storage. CEA’s discretionary funding.

· 2015-2018: Predictive theoretical modeling of electro-thermal properties of SnGe graphane analogues. Air Force Office of Scientific Research (U.S.), USAF award no. FA9550615- 1-0187 DEF.

· 2014-present: ICETS Integrated Combinatorial control of Electrical and Thermal transport properties in Silicides. Eranet bilateral project, E.U.

· 2012-2016: Carnot SIEVE: high throughput Search for Improved EnVironmentally friendly thermoElectrics, ANR.

· 2011-2012: THERMA, CEA nanosimulation transverse programme.

· 2011-2013: Thermal Femtosecond Phenomena and Metrology, ANR.

· 2011-2013: Nanoparticle Embedded in Alloy Thermoelectrics, co-PI, E.U. FP7.

· 2009-2011: Collaborative research on “nanoparticle embedded in alloy” thermoelectric materials and devices grown by MOCVD. N. Kobayashi, N. Mingo, M. Plissonnier, and A. Shakouri, The France-Berkeley Fund.

· 2009-2012: Ab initio coupled charge and thermal transport in nanostructures, PI. Agence Nationale de la Récherche, France..

· 2008-2011: Computational modeling of novel nanostructured thermoelectric materials. PI. Fondation Nanosciences, France..

· 2007-2010: First-principles calculations of phonon thermal transport in bulk and nanostructured materials. PI. National Science Foundation, U.S.A.

· 2007-2009: Nanothermoelectrics. PI. IRG from the E.U.

· 2005: Thermoelectric Nanowire Composites for Energy Efficient Refrigeration and Power Generation in Space Applications, subgroup leader, NASA.

· 2004-2005: principal investigator. Title: Vertical surround gate transistors and non-volatile memories by computer aided design and experimental prototyping. Agency: NASA..

· 2002-2003: principal investigator. Title: Nanowire based thermoelectric refrigeration. Agency: NASA.


Selected, highly cited publications

Thirteen of our articles, including the ones below, have been classified by Web of Science as “highly cited papers, in the top 1% of the academic field of physics or materials science.”

[1] Appl. Phys. Lett. 91, 231922 (2007). Intrinsic lattice thermal conductivity of semiconductors from first principles.

[2] Computer Physics Communications 185 (6), 1747-1758 (2014), ShengBTE: A solver of the Boltzmann transport equation for phonons

[3] Phys. Rev. X 4, 011019 (2014). Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling

[4] Nano Letters 9, 711 (2009). The nanoparticle in alloy approach to efficient thermoelectrics: silicides in SiGe.

[5] Phys. Rev. B 86, 174307 (2012). Thermal conductivity of bulk and nanowire Mg2SiSn alloys from first principles.

[6] Science, 328, 213 (2010). Two-Dimensional Phonon Transport in Supported Graphene.

[7] Phys. Rev. B 82, 115427 (2010). Flexural phonons and thermal transport in graphene