About

Boris I. Yakobson is the Group Leader of the Yakobson Research Group at the Department of Materials Science & NanoEngineering at Rice University. He holds the Karl F. Hasselmann Chair of Engineering and serves as a Professor of Materials Science and NanoEngineering as well as a Professor of Chemistry. His research group focuses on computational and theoretical studies related to nanomaterials, including the growth, thermodynamics, electronic properties, and mechanical behavior of low-dimensional materials such as carbon nanotubes, graphene, and other two-dimensional materials. The group also investigates the synthesis, morphology, and applications of these materials, employing methods such as density functional theory (DFT) and ab initio simulations. Yakobson's work encompasses a broad range of topics including nanomechanics, electronic transport, catalysis, and the structural and thermal properties of nanostructures, contributing to the understanding and development of advanced materials for nanoengineering and nanotechnology applications.

Research topics

• Materials science
• Nanotechnology
• Physics
• Chemistry
• Computer Science
• Condensed matter physics
• Quantum mechanics
• Metallurgy
• Composite material
• Organic chemistry
• Computational chemistry
• Biochemical engineering
• Optoelectronics
• Chemical physics
• Chemical engineering
• Engineering
• Mathematics
• Mechanics
• Algorithm
• Inorganic chemistry
• Crystallography
• Thermodynamics
• Waste management
• Environmental science

Selected publications

• Heterobilayers of 2D materials as a platform for excitonic superfluidity

  Nature Communications · 44 citations

  Senior authorCorresponding
  • Condensed matter physics
  • Materials science
  • Physics

  Abstract Excitonic condensate has been long-sought within bulk indirect-gap semiconductors, quantum wells, and 2D material layers, all tried as carrying media. Here, we propose intrinsically stable 2D semiconductor heterostructures with doubly-indirect overlapping bands as optimal platforms for excitonic condensation. After screening hundreds of 2D materials, we identify candidates where spontaneous excitonic condensation mediated by purely electronic interaction should occur, and hetero-pairs Sb2Te2Se/BiTeCl, Hf2N2I2/Zr2N2Cl2, and LiAlTe2/BiTeI emerge promising. Unlike monolayers, where excitonic condensation is hampered by Peierls instability, or other bilayers, where doping by applied voltage is required, rendering them essentially non-equilibrium systems, the chemically-specific heterostructures predicted here are lattice-matched, show no detrimental electronic instability, and display broken type-III gap, thus offering optimal carrier density without any gate voltages, in true-equilibrium. Predicted materials can be used to access different parts of electron-hole phase diagram, including BEC-BCS crossover, enabling tantalizing applications in superfluid transport, Josephson-like tunneling, and dissipationless charge counterflow.

  DOI

• MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration

  arXiv (Cornell University) · 2026-04-03

  preprintOpen accessSenior author

  Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written tool functions that grow with task scope. We present MatClaw, a code-first agent that writes and executes Python directly, composing any installed domain library to orchestrate multi-code workflows on remote HPC clusters without predefined tool functions. To sustain coherent execution across multi-day workflows, MatClaw uses a four-layer memory architecture that prevents progressive context loss, and retrieval-augmented generation over domain source code that raises per-step API-call accuracy to ${\sim}$99 %. Three end-to-end demonstrations on ferroelectric CuInP2S6 (machine-learning force field training via active learning, Curie temperature prediction, and heuristic parameter-space search) reveal that the agent handles code generation reliably but struggles with tacit domain knowledge. The missing knowledge, such as appropriate simulation timescales, equilibration protocols, and sampling strategies, is the kind that researchers accumulate through experience but rarely formalize. Two lightweight interventions, literature self-learning and expert-specified constraints, bridge these gaps, defining a guided autonomy model in which the researcher provides high-level domain knowledge while the agent handles workflow execution. Our results demonstrate that the gap between guided and fully autonomous computational materials research is narrower than ever before: LLMs already handle code generation and scientific interpretation reliably, and the rapid improvement in their capabilities will accelerate materials discovery beyond what manual workflows can achieve. All code and benchmarks are open-source.

  PublisherDOI

• Transition‐Metal Chalcogenide, FeTe: Unveiling Molecular Mechanism of Phase‐Selective Synthesis

  Angewandte Chemie · 2026-05-20

  articleSenior author

  ABSTRACT Phase‐selective chemical vapor deposition synthesis of two‐dimensional (2D) transition‐metal chalcogenides (TMCs) has garnered broad interest, yet its crucial dependence on the growth atmosphere is not understood. The chain of reactions transforming precursors into 2D crystals remains elusive. Focusing on iron telluride—a promising material for quantum and spintronic devices due to its phase‐dependent topological superconductivity and magnetism—our first‐principles calculation elucidates the phase‐selective growth of tetragonal FeTe ( t ‐FeTe), including its thermodynamic and kinetic shapes. We identify the FeTe 4 Cl as the immediate precursor—a molecule reacting directly at the edge of the expanding crystal. Due to the stoichiometric mismatch of this gaseous precursor and the product‐crystal, the growth mechanism through kink propagation requires an additional step—the edge cleaning, eliminating excess atoms after FeTe 4 Cl attachment. Based on this, we further demonstrate that the experimental levers, namely Te‐limited condition and H 2 supply, enable edge cleaning, thereby promoting nanosheet lateral, in‐plane expansion and high t ‐FeTe phase purity. Conversely, in a Te‐rich environment, off‐plane nuclei become favored, biasing nucleation toward nonlayered phase (hexagonal h ‐FeTe). This work explains how the experimental atmosphere affects growth dynamics of t ‐FeTe and provides valuable guidelines for optimizing synthesis parameters of other TMCs.

  PublisherDOI

• Gauge-invariant long-wavelength TDDFT without empty states: From polarizability to Kubo conductivity across heterogeneous materials

  The Journal of Chemical Physics · 2026-01-12

  articleOpen access

  Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a compact, gauge-invariant bridge that carries the same microscopic inputs-transition dipoles and interaction kernels-from molecules to crystals and heterogeneous media, with explicit SI prefactors and fine-structure scaling via αfs. The long-wavelength limit is handled through a reduced dielectric matrix that retains local-field mixing; interfaces and 2D layers are treated with sheet boundary conditions (rather than naïve ultrathin films); and length-velocity equivalence is enforced in practice by including the equal-time (diamagnetic/contact) term alongside the paramagnetic current. Finite temperature is addressed on the Matsubara axis with numerically stable real-axis evaluation (complex polarization propagator), preserving unit consistency end-to-end. The framework enables predictive, unit-faithful observables from radio frequency to ultraviolet-RF/microwave heating and penetration depth, dielectric-logging contrast, interfacial optics of thin films and 2D sheets, and adsorption metrics via imaginary-axis polarizabilities. Numerical checks (gauge overlay and optical f-sum saturation) validate the implementation. Immediate priorities include compact, temperature- and salinity-aware kernels with quantified uncertainties and operando interfacial diagnostics for integration into multiphysics digital twins.

  PublisherOA PDFDOI

• Trace-metal-assisted flash synthesis for fast-charging graphite anodes

  ChemRxiv · 2026-04-09

  articleOpen access

  Graphite has remained the dominant anode material in lithium-ion batteries (LIBs), powering portable electronics and electric vehicles (EVs). However, sluggish Li+ diffusion kinetics in natural and synthetic graphite can severely limit charging rates. Overcoming this bottleneck requires the rational design of graphite architectures that enable rapid Li+ transport in LIBs. Here, we disclose a trace-metal-assisted flash (TMF) process for the millisecond synthesis of catalytic flashed graphite (CFGr) with exceptionally fast-charging capabilities. The TMF process induces in situ formation of trace nickel nanoclusters that catalyze ultrafast graphitization of amorphous carbon into highly ordered graphite within <1 s. Raman spectroscopy shows an exceedingly clean graphite material with ID/IG of 0.09, with calculations yielding a binding energy (Eb) of −2.297 eV, while diffraction reveals a sub-angstrom-level interlayer expansion (d002) of 3.4 Å. These afford an enhanced structural stability and Li+ accessibility. Consequently, optimized CFGr achieves a high reversible capacity of 347.4 mAh g−1 at 0.25 C and retains 158.8 mAh g−1 at 15 C with 80% capacity retention after 1000 cycles, outperforming the rate and cyclability of both commercial graphite and graphite prepared by flash Joule heating. The TMF route can replace conventional energy-intensive calcination, reducing energy use and emissions by over 80% and lowering the production cost of premium fast-charging synthetic graphite by ~80% to only US$0.84 kg−1. These findings establish a sustainable, scalable pathway to advance fast-charging graphite anodes into next-generation LIBs.

  PublisherOA PDFDOI

• Fluorine-assisted flash Joule heating synthesis for morphology controllable carbide materials

  Matter · 2026-03-05 · 1 citations

  article
  PublisherDOI

• Transition‐Metal Chalcogenide, FeTe: Unveiling Molecular Mechanism of Phase‐Selective Synthesis

  Angewandte Chemie International Edition · 2026-05-20

  articleSenior authorCorresponding

  ABSTRACT Phase‐selective chemical vapor deposition synthesis of two‐dimensional (2D) transition‐metal chalcogenides (TMCs) has garnered broad interest, yet its crucial dependence on the growth atmosphere is not understood. The chain of reactions transforming precursors into 2D crystals remains elusive. Focusing on iron telluride—a promising material for quantum and spintronic devices due to its phase‐dependent topological superconductivity and magnetism—our first‐principles calculation elucidates the phase‐selective growth of tetragonal FeTe ( t ‐FeTe), including its thermodynamic and kinetic shapes. We identify the FeTe 4 Cl as the immediate precursor—a molecule reacting directly at the edge of the expanding crystal. Due to the stoichiometric mismatch of this gaseous precursor and the product‐crystal, the growth mechanism through kink propagation requires an additional step—the edge cleaning, eliminating excess atoms after FeTe 4 Cl attachment. Based on this, we further demonstrate that the experimental levers, namely Te‐limited condition and H 2 supply, enable edge cleaning, thereby promoting nanosheet lateral, in‐plane expansion and high t ‐FeTe phase purity. Conversely, in a Te‐rich environment, off‐plane nuclei become favored, biasing nucleation toward nonlayered phase (hexagonal h ‐FeTe). This work explains how the experimental atmosphere affects growth dynamics of t ‐FeTe and provides valuable guidelines for optimizing synthesis parameters of other TMCs.

  PublisherDOI

• Solid-phase Chalcogenization for the Synthesis of High-Quality Transition-Metal Dichalcogenide Monolayers

  Journal of the American Chemical Society · 2026-04-15

  article

  Transition-metal dichalcogenide (TMD) monolayers exhibit unique electronic, photonic, and quantum phenomena, yet their material quality remains constrained by defects and thickness inhomogeneity during chemical vapor deposition. Here, we identify the limitations of the common metal trioxide precursors: high volatility that induces stochastic vapor-phase nucleation and multilayer growth, and liberated oxygen-species-mediated chemical etchants that degrade lattice integrity. We demonstrate that an acid-mediated one-step modification, dissolving trioxides in hydrochloric acid, fundamentally redirects the precursor chemistry toward nonvolatile and substrate-anchored dioxide phase. This enforces a spatially confined solid-phase chalcogenization (SPC), minimizing the vapor-phase species and thereby suppressing dechalcogenization and vertical growth. The resulting uniform monolayers, synthesized as isolated triangular flakes or continuous films, achieve state-of-the-art low defect densities: 1.87 × 1012 cm–2 for MoS2 and 1.26 × 1012 cm–2 for WSe2. Our work establishes SPC as a simple and unified mechanistic framework to drive TMD synthesis toward the intrinsic structural limits.

  PublisherDOI

• MatClaw: An Autonomous Code-First LLM Agent for End-to-End Materials Exploration

  arXiv (Cornell University) · 2026-04-03

  articleOpen accessSenior author

  Existing LLM agents for computational materials science are constrained by pipeline-bounded architectures tied to specific simulation codes and by dependence on manually written tool functions that grow with task scope. We present MatClaw, a code-first agent that writes and executes Python directly, composing any installed domain library to orchestrate multi-code workflows on remote HPC clusters without predefined tool functions. To sustain coherent execution across multi-day workflows, MatClaw uses a four-layer memory architecture that prevents progressive context loss, and retrieval-augmented generation over domain source code that raises per-step API-call accuracy to ${\sim}$99 %. Three end-to-end demonstrations on ferroelectric CuInP2S6 (machine-learning force field training via active learning, Curie temperature prediction, and heuristic parameter-space search) reveal that the agent handles code generation reliably but struggles with tacit domain knowledge. The missing knowledge, such as appropriate simulation timescales, equilibration protocols, and sampling strategies, is the kind that researchers accumulate through experience but rarely formalize. Two lightweight interventions, literature self-learning and expert-specified constraints, bridge these gaps, defining a guided autonomy model in which the researcher provides high-level domain knowledge while the agent handles workflow execution. Our results demonstrate that the gap between guided and fully autonomous computational materials research is narrower than ever before: LLMs already handle code generation and scientific interpretation reliably, and the rapid improvement in their capabilities will accelerate materials discovery beyond what manual workflows can achieve. All code and benchmarks are open-source.

  PublisherOA PDF

• MXene Synthesis in Seconds by Flash Joule Heating

  ChemRxiv · 2026-02-08

  article

  MXenes exhibit exceptional structural and physicochemical properties, enabling them to be applied in a wide range of fields, including energy storage and electromagnetic shielding. However, conventional etching synthesis routes, such as hydrofluoric acid (HF) etching, Lewis acid etching, and molten-salt etching, are limited by long reaction times, high energy consumption, and severe chemical hazards. Here, we developed a rapid, scalable, and environmentally benign approach for MXene synthesis via sequential flash Joule heating-chlorination and fluorination (FJH-ClF). By precisely tuning the thermodynamic and kinetic parameters, diverse high-quality layered MXenes with excellent electrochemical performance were synthesized through the selective removal of interstitial atoms from nine different MAX phases, each within 30 s. This universal FJH-ClF strategy drastically reduces energy and reagent usage, establishing a safe, cost-effective, and sustainable method for next-generation MXene manufacturing.

  PublisherDOI

Recent grants

• EAGER: From Mechanics of the Eshelby Twist to Nanotube Chirality

  NSF · $150k · 2009–2015

• Catalyst design for (n,m)-targeted carbon nanotube syntheses

  NSF · $366k · 2016–2022

• Multiscale modeling approach to catalytic growth of carbon nanotubes

  NSF · $300k · 2007–2013

Frequent coauthors

• Zhuhua Zhang

  77 shared

• James M. Tour

  67 shared

• Feng Ding

  Ulsan National Institute of Science and Technology

  65 shared

• Evgeni S. Penev

  Rice University

  64 shared

• Pulickel M. Ajayan

  Rice University

  64 shared

• Traian Dumitrică

  University of Minnesota

  52 shared

• Alex Kutana

  48 shared

• Павел Б. Сорокин

  National University of Science and Technology

  44 shared

Labs

• Yakobson Research GroupPI

  Department of Materials Science & NanoEngineering

Awards & honors

• Nano 50 Innovator Award, Nanotech Briefs (2008)
• Department of Energy, R & D Award (2009)
• Outstanding Faculty Research Award, School of Engineering, R…