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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
  • Chunlin Xu and Dong Wang*Theoretical Perspective of Enhancing Order in n-Doped Thermoelectric Polymers through Side Chain Engineering: The Interplay of Counterion–Backbone Interaction and Side Chain Steric Hindrance.
    Nano Lett.24(2024),1776–1783.
  • Xia Jiang, Chunlin Xu, and Dong Wang*First-Principles Calculations of Mechanical and Thermoelectric Properties of 2D GeAs: Implications for Flexible Thermoelectric Devices.
    ACS Appl. Nano Mater.7(2024),16404–16412.
  • Tianhao Tan, Lian Duan and Dong Wang*Elucidating Morphology-Mobility Relationships of Organic Thin Films Through Transfer Learning-Assisted Multiscale Simulation.
    Adv. Funct. Mater. 34(2024),2313085.
    新闻报导
  • Dong Wang*, Hongde Yu, Wen Shi, and Chunlin Xu.Chemical Doping of Organic and Coordination Polymers for Thermoelectric and Spintronic Applications: A Theoretical Understanding.
    Acc. Chem. Res.56 (2023),2127-2138.
    新闻报导
Copyright © Dong Wang's group, Department of Chemistry, Tsinghua University

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