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Group Introduction

We are a group engaged in theoretical modelling and design of organic semiconducting and low-dimensional materials using state-of-the-art computational methods, including first-principles electronic structure calculations, density functional perturbation theory, molecular dynamics, as well as machine learning. 

Our recent work focuses on four primary directions

Prediction of thermoelectric properties of organic materials, and strategies to improve thermoelectric conversion efficiency by band engineering, optimal doping, as well as tailoring molecular weight and crystallinity of polymeric materials.

Design of covalent organic frameworks and metal organic frameworks for electronic, spintronic, magnetic, and photocatalytic applications. 

Novel van der Waals layered materials for ferroelectric and structural phase change memories.

Collaborations with experimentalists to understand the structure, self-assembly, and chemical activities of low-dimensional systems.

Recent Publications
  • Qin Yu and Dong Wang*Room-temperature magnetism in two-dimensional metal–organic frameworks enabled by electrostatic gating†
    J. Mater. Chem. A11 (2023),5548-5558
  • Tianhao Tan and Dong Wang*Machine learning based charge mobility prediction for organic semiconductors
    J. Chem. Phys.158 (2023),094102
  • Hongde Yu and Dong Wang*. Suppressing the Excitonic Effect in Covalent Organic Frameworks for Metal-Free Hydrogen Generation.
    JACS Au 2 (2022), 1848-1856.
    新闻报导
  • Hongde Yu, Dong Wang*. Metal-free magnetism in chemically doped covalent organic frameworks.
    J. Am. Chem. Soc. 25 (2020), 11013–11021.
Copyright © Dong Wang's group, Department of Chemistry, Tsinghua University

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