We are engaged in theory and modeling of materials using atom-based methods. Our recent work has two primary directions:

  1. Monolayer and few layer materials (i.e. graphene, MoS2) for electronics, NEMS, and energy applications.
  2. Materials at conditions of high temperatures, electromagnetic fields, and pressures, including shock compression.

Recent research topics include piezoelectricity in monolayer materials and semi-classical quantum nuclear effects in shock-compressed materials. Past topics include THz radiation generation, energetic materials, and photonic crystals. We develop and utilize computational tools (molecular dynamics, electronic structure, etc.) and interact closely with experimentalists.


Group News Feed

Experimental Observations of Piezoelectricity in Two-Dimensional MoS2

The first experimental observations of piezoelectricity in single-layer 2D materials have been reported in two independent experiments in Nature and Nature Nanotechnology by researchers at Columbia University, Georgia Tech, UC Berkeley, Lawrence Berkeley National Laboratory, and the Chinese Academy of Sciences. Articles highlighting these experiments and our calculations have appeared in MRS Bulletin and a News and Views article in Nature Nanotechnology.

Strain Engineering in Monolayer Materials Using Patterned Adatom Adsorption

Our work shows that strains as large as 5% can be produced in monolayer materials using patterned adatom adsorption.

Deformations drive structural phase transitions in monolayer materials.

Two-dimensional transition metal dichalcogenides undergo structural metal-to-insulator phase transitions under tension.

Evan Reed gave two tutorials at the Lawrence Livermore National Laboratory Computational Chemistry and Materials Science program. These provide an introduction and summary of our recent work on "Emergent Electromechanical Properties of Nanoscale Materials," and "Atomistic Calculations of Dynamic Compression of Materials" including semiclassical quantum nuclear effects.

Graduate student Karel-Alexander Duerloo is awarded a Stanford Graduate Fellowship. Congratulations Alexander!

Electromechanical Bending in Boron Nitride Bilayers

Our work reveals a unique and manifestly nanoscale curvature-electric field coupling in boron nitride bilayers.

H and F coadsorption leads to piezoelectricity in graphene.

Motivated by a search for electromechanical coupling in monolayer materials, we have discovered that two types of piezoelectricity can be engineered into graphene when it is chemically modified with H and F.

Quantum corrections bring 40% lower pressure onset for methane dissociaton under shock compression.

We have developed a methodology for atomistic simulations of shock compressed materials that, for the first time, incorporates semi-classical quantum nuclear effects self-consistently. In our new method, the quantum nuclear effects are achieved with almost no additional computational expense.

Piezoelectricity in Two-Dimensional Materials

Our research has discovered that many of the widely studied two-dimensional monolayer crystals have excellent piezoelectric properties, making them ideally suited for applications in nanoscale technology.

Graduate student Karel-Alexander Duerloo has received the Best Instructor Award for his C programming course at the AHPCRC Summer Institute, held at Stanford.

Graduate student Lenson Pellouchoud is awarded a NASA Space Technology Research Fellowship. Congratulations Lenson!

A roadmap for engineering piezoelectricity in graphene

A news article on the NERSC website about recent group work on graphene.

Engineered Piezoelectricity in Graphene

Piezoelectric effects can be engineered into non-piezoelectric graphene through the selective surface adsorption of atoms. Published in ACS Nano.

> ACS Nano article highlight
> ACS Nano podcast: interview about article





Principal Investigator:
Evan Reed
evanreed _at_ stanford.edu
Tel: 650 723 2971
Fax: 650 725 4034
496 Lomita Mall
Stanford, CA 94305

Prospective Materials Science PhD students: Information about the admissions process can be found here.