Publications

CompMat-Bench: Benchmarking AI Agents for Computational Materials Science

C. Zhang*, L. C. Felix, J.-J. Zhang, X. Li, X. Jiang, T. Jiang, S. Mishra, X. Qin, and B. I. Yakobson

arXiv preprint arXiv:2610.00636 (2026)

Off-Stoichiometric Energetic and Electronic Asymmetry in Ternary Cu–In–Se: Task-Oriented Materials Discovery by an Autonomous LLM Agent

Z. Yuan* and C. Zhang*

In preparation (2026)

Defect-Controlled Thermal Conductivity of ZrC at High Temperatures from First Principles

C. Zhang*, L. C. Felix*, and B. I. Yakobson

Submitted (2026)

Design of Efficient True Random Bits Generation in Transition Metal Dichalcogenides from First Principles

C. Zhang*, F. Sun, and B. I. Yakobson

Submitted (2026)

Optimizing Expert-Designed Crystal Graph Networks for Band-Gap Prediction with an Autonomous LLM Research Loop

C. Zhang* and B. I. Yakobson

Workshop on Language Models for Scientific Discovery (LM4Sci) at COLM, arXiv:2606.29717 (2026)

Enhancing Carrier Mobility by Remote Phonons

C. Zhang* and Y. Liu

Nano Letters 26(30), 9716–9721 (2026)

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

C. Zhang* and B. I. Yakobson

arXiv preprint arXiv:2604.02688 (2026)

Effects of Graphene Doping on the Electrical Conductivity of Copper

C. Zhang*, Z. Xiao, R. Paddock, M. Cullinan, M. Tehrani, and Y. Liu

Advanced Functional Materials 34(45), 2407569 (2024)

Electron-Surface Scattering from First-Principles

C. Zhang* and Y. Liu

ACS Nano 18(40), 27433–27439 (2024)

Two-dimensional Semiconductor Computational Carrier Mobility Genome

C. Zhang* and Y. Liu

arXiv preprint arXiv:2404.08117 (2024)

Point Defect Limited Carrier Mobility in 2D Transition Metal Dichalcogenides

Z. Xiao*, R. Guo, C. Zhang, and Y. Liu

ACS Nano 18(11), 8511–8516 (2024)

Two-dimensional Semiconductors with High Intrinsic Carrier Mobility at Room Temperature

C. Zhang*, R. Wang, H. Mishra, and Y. Liu

Physical Review Letters 130(8), 087001 (2023)

Phonon-limited Transport of Two-dimensional Semiconductors: Quadrupole Scattering and Free Carrier Screening

C. Zhang* and Y. Liu

Physical Review B 106(11), 115423 (2022)

Intrinsic Charge Carrier Mobility of 2D Semiconductors

L. Cheng*, C. Zhang, and Y. Liu

Computational Materials Science 194, 110468 (2021)

Role of Flexural Phonons in Carrier Mobility of Two-dimensional Semiconductors: Free Standing vs On Substrate

C. Zhang*, L. Cheng, and Y. Liu

Journal of Physics: Condensed Matter 33(23), 234003 (2021)

Why Two-dimensional Semiconductors Generally Have Low Electron Mobility

L. Cheng*, C. Zhang, and Y. Liu

Physical Review Letters 125(17), 177701 (2020)

Understanding High-field Electron Transport Properties and Strain Effects of Monolayer Transition Metal Dichalcogenides

C. Zhang*, L. Cheng, and Y. Liu

Physical Review B 102(11), 115405 (2020)

The Optimal Electronic Structure for High-mobility 2D Semiconductors: Exceptionally High Hole Mobility in 2D Antimony

L. Cheng*, C. Zhang, and Y. Liu

Journal of the American Chemical Society 141(41), 16296–16302 (2019)

How to Resolve a Phonon-associated Property into Contributions of Basic Phonon Modes

L. Cheng*, C. Zhang, and Y. Liu

Journal of Physics: Materials 2(4), 045005 (2019)