Pierre Darancet is a scientist at the Center for Nanoscale Materials who studies the optical, electronic, and thermal properties of quantum materials, nanomaterials, and interfaces. His research focuses on developing atomistically- and quantum-mechanically-informed theories of macroscopic optoelectronic properties of complex materials, as well as on developing efficient computational approaches to simulate experimental probes (time-resolved spectroscopy, transport, and scanning probe measurements). He is a fellow at the Northwestern Argonne Institute for Science and Engineering.

Education and Professional Preparation

• M.Sc., Applied Physics, Institut National des Sciences Appliquées (2005)
• M.Sc., Physics, Université Paul Sabatier (2005)
• Ph.D, Physics, Université Joseph Fourier (2008); Advisors: Drs. Didier Mayou and Valerio Olevano 
• Postdoctoral Fellow, Molecular Foundry, Lawrence Berkeley National Laboratory (2008 – 2012);  Advisor: Prof. Jeffrey B. Neaton
• Postdoctoral Research Scientist, Departments of Physics and Applied Physics, Columbia University (2012 – 2014); Advisors: Profs. Andrew J. Millis & Chris A. Marianetti

Awards

• Ph.D. Fellowship, French Ministry of Education, Research and Technology, MENRT (2005-2008);
• Graduated with Honors (1^st class), Université Paul Sabatier, Toulouse (2005);
• Impact Argonne Award for Extraordinary Effort, November 2020
• Argonne Physical Sciences Engineering, Employee of the Month, December 2020
• Argonne Physical Sciences Engineering, Employee of the Month, March 2021
• Argonne Physical Sciences and Engineering, Excellence Award in the Programmatic Scientific Achievement category, September 2022

Research Topics

• First-principles modeling of charge, heat, and energy transport in nanoscale materials and heterogeneous interfaces.
• Optoelectronic, optomechanical, and electro-thermal properties of materials
• Method development in quantum and semi-classical  dynamics 
• Inverse Design and AI-guided experimentation

Current/previous projects

• Center for Nanoscale Materials, Theory and Modeling group (2014-present): Code development, electronic structure and transport simulations of nano and energy materials, support of external users as part of the DOE NSRC program. 
• Department of Energy, Office of Science ​“Threadwork: A Transformative Co-Design Approach to Materials and Computer Architecture Research” (2021-present): Development of a co-design framework for simulation of plasmonic interconnects. 
• National Science Foundation: Northwestern University MRSEC, IRG1 ​“Reconfigurability in Mixed-Dimensional Heterojunctions” (2015 - present): Atomistic simulations of mixed-dimensional heterojunctions (MDHJ). Development of density functionals for MDHJ and extractions of materials descriptors for highly heterogeneous materials.  
• Department of Energy, Scientific User Facilities ​“A Digital Twin for In Silico Time- Resolved Experiments” (2021-present)
• Department of Energy, Scientific User Facilities ​“The Atomic Quantum Information Surface Science (AQuISS) Lab” (2021-present)
• Argonne LDRD program: 
  • “Managing Emission and Thermal Absorption”  2016-2018: Development of a coupled Boltzmann transport equation framework for simulations of time-dependent phonon bottlenecks. 
  • “AI Robotic Platform for Solution-Processable Materials” 2019: Development of the polybot robotic platform for autonomous synthesis and processing of solution-processable materials. 
  • “Atomic Synthesis of Artificial Lattices for Quantum Simulation”  2019-2021: Development of a high throughput simulation framework for artificial lattice modeling, including tight-binding topological invariants, Muffin-tin models of molecular absorption, density functional simulations, and inverse design modules.   
  • “AI guided metastable phase diagram of materials”  2019-2021: Development of an high throughput framework for the identification of metastable phases and the construction of metastable phase diagrams of materials.  
  • “AI Robotics for Solution-Processable Materials” 2020: Development of the polybot software environment for autonomous synthesis and processing of solution-processable materials. 
  • “Exploring metastable metal-nanocarbon composites for enhanced electrical and thermal conductivity” 2021
  • “Transport modeling of C-in-Cu/Al nanoscale inclusions”  2021
  • “Inverse Microstructure Design for Enhanced Thermal and Electrical Conductivity”

Research News and Highlights

• Large rectification in molecular heterojunctions
• A unique probe of thermal transport in perovskites
• Anisotropic structural dynamics in monolayer crystals
• Ultrathin and ultrafast: scientists pioneer new technique for two-dimensional material analysis
• Molecular charge density waves in a single layer fermion system
• New autonomous discovery platform built in the Center for Nanoscale Materials.
• Devising a data platform for autonomous discovery
• Borophane: hydrogenation of atomic-thick layers of boron
• Less than a nanometer thick, stronger and more versatile than steel
• Quenching Defect Photoluminescence in Monolayer MoS₂
• Machine learning facilitates construction of metastable phase diagrams
• Scientists use machine learning to accelerate materials discovery
• Scientists construct novel quantum testbed one atom at a time

Publications

Google Scholar page

Codes

• Polybot: An AI-Integrated Robotic Software Environment (ANL-SF-21-142)
• Non-equilibrium Phonon Dynamics code
• Artificial Lattice workflow
• Github Profile

Data

• Toposwarm: Dataset of topological low-symmetry organic compounds, as identified by a high throughput framework based on tight-binding calculations on neutral compounds.  DOI: 10.18126/u1jz-bx0a
• Electronic Structure of Transition-Metal Phthalocyanine (MPc) Molecules and Mixed-Dimensional MPc-MoS2 Heterojunctions DOI: 10.18126/xkru-gan1 
• Synthesis of borophane polymorphs via hydrogenation of borophene DOI: 10.18126/oizk-5a9l 
• Dataset for SiO2 polymorphs using metaGGA functional DOI:10.18126/8wuy-z519

Current group members

• Qunfei Zhou, Postdoctoral Fellow, Northwestern University and Argonne National Laboratory Linkedin,Scholar Page
• Jack Crewse, Postdoctoral Fellow, Argonne National Laboratory Linkedin, Scholar Page
• Anubhab Haldar, Graduate Student, Boston University Linkedin, Scholar Page, co-supervised with Prof. Sahar Sharifzadeh

Past group members and visitors

• Dr. Sridhar Sadasivam (Postdoctoral fellow, Argonne National Laboratory), June 2016 – January 2018 Linkedin, Scholar Page. Position prior to joining the group: Graduate student, Purdue University. Position upon leaving the group: Staff Scientist position at Intel.
• Dr. Srilok Srinivasan (Postdoctoral fellow, Argonne National Laboratory, co-supervised by Dr. Subramanian Sankaranarayanan), January 2019 – April 2021 Linkedin, Scholar Page. Position prior to joining the group: Graduate student, Iowa State University. Position upon leaving the group: Machine Learning Scientist at Peptilogics.
• Dr. Henry Chan (Postdoctoral fellow, Argonne National Laboratory, supervised by Dr. Subramanian Sankaranarayanan), February 2019 – September 2020 Linkedin, Scholar Page.Position prior to joining the group: Postdoctoral fellow, University of Illinois at Chicago. Position upon leaving the group: Assistant Scientist, Argonne National Laboratory.
• Mr. Kevin Ryczko (Visiting Graduate Student), May – August 2018, supervised by Dr. Isaac Tamblyn Linkedin, Scholar Page. Position prior to joining/upon leaving the group: Graduate student, Department of Physics, University of Ottawa.
• Mr. Nicholas Rivera (Department of Energy Computational Science Graduate Fellowship Practicum), June – August 2018 Linkedin, Scholar Page. Position prior to joining/upon leaving the group: Graduate student, Department of Physics, Massachusetts Institute of Technology. 
• Mr. Praveen Balaji (Student Research Participation Program, Argonne National Laboratory), June – August 2018 Linkedin. Position prior to joining/upon leaving the group: Undergraduate student, Department of Physics and Department of Computer Science, University of Chicago.
• Mr. Trevor Steiner (Research Experience for Undergraduates, Northwestern University MRSEC, co-supervised by Dr. Qunfei Zhou), June – August 2018 Linkedin, Scholar Page.Position prior to joining/upon leaving the group: Undergraduate student, Department of Materials Science University of Minnesota. 
• Mr. Daniel Palmer (DOE SULI Program, Argonne National Laboratory), May – July 2020, Research Aide August 2020 – July 2021 Linkedin.; Position prior to joining the group: Undergraduate student, Department of Physics, University of Notre Dame. Position upon leaving the group: Graduate student, University of Illinois at Urbana-Champaign.
• Mr. Bukuru Anaclet (Research Experience for Undergraduates, Northwestern University MRSEC, co-supervised by Dr. Qunfei Zhou), June – August 2020, REU+ fellow, Northwestern University, September 2020 – March 2021 Linkedin, Scholar Page.; Position prior to joining/upon leaving the group: Undergraduate student, Department of Chemistry, Pomona College.
• Prof. Salvador Barraza-Lopez (Sabbatical stay from University of Arkansas), May – September 2018 homepage, Scholar Page.;