About Chunlin Xu

Basic

I am a Ph.D. student in Theoretical and Computational Chemistry at the Department of Chemistry, Tsinghua University.

Research Interests

My current research focuses on understanding the electrical and thermal transport physics in organic polymer semiconductors. Due to their soft and structurally complex nature, these materials often deviate significantly from ideal crystalline behavior. The intricate interplay between electrons, phonons, defects, and dopants poses substantial challenges to their investigation, leaving many intriguing questions yet to be answered. To address these challenges, I integrate knowledge from solid state physics, quantum chemistry, and materials science, employing multiscale simulations that incorporate both quantum and classical mechanical approaches.

Publications

Interphase-Driven Suppression of Thermal Conductivity in Multilayered Thermoelectric Polymer Heterojunctions
Chunlin Xu†, Dongyang Wang†, Chong-an Di*, Dong Wang*
Macromolecules (2026).

Multi-resonance emitters with phosphorus-bridged cyclization: spectral narrowing synergized with accelerated reverse intersystem crossing
Tianjiao Fan†, Qiwei Liu†, Chunlin Xu, Xuewen Wang, Lei Wang, Zhigang Shuai, Dongdong Zhang*, Lian Duan*
Science Bulletin (2026) 71, 1064-1072.

Realizing Ultralow Energetic Disorder and High Thermoelectric Performances via Nanoscale Polymer Packing Control
Jia-Tong Li†, Guangchao Liu†*, Chunlin Xu†, Juan-Rong Wang, Zhuoqiong Zhang, Yunfei Wang, Zhiqiang Cao, Yin Liang, Xin-Yu Deng, Miao Xiong, Xue-Qing Wang, Kai-Kai Liu, Qing Zhang, Xiaodan Gu, Shu Kong So, Chuan-Ding Dong, Kai Lin Woon, Dong Wang*, Zhi Zhang*, Ting Lei*
ACS Nano (2026) 20, 11545–11557.

Improved Debye–Callaway model for calculating the lattice thermal conductivity of anisotropic two-dimensional crystals
Xia Jiang, Chunlin Xu, Dong Wang*
The Journal of Chemical Physics (2026) 164, 094704.

Irregular hierarchical-porous polymer for high-performance soft thermoelectrics
Xiao Zhang†, Dongyang Wang†, Liyao Liu†, Zhiyi Li, Zhen Ji, Xuefeng Zhang, Chunlin Xu, Chaoyi Yan, Min Wang, Yuqiu Di, Lixin Niu, Zepang Zhan, Yue Zhao, Xiaojuan Dai, Yong Guan, Bo Guan, Cheng Li, Ye Zou, Dong Wang, Fengjiao Zhang, Deqing Zhang, Daoben Zhu, Chong-an Di*
Science (2026) 391, 1063-1069.

Fast reverse intersystem crossing over 10^7^ s^-1^ via near-enantiomeric charge-transfer transitions
Hai Zhang, Tianyu Huang, Jianping Zhou, Chunlin Xu, Dongdong Zhang*, and Lian Duan*
Chem (2026) 12, 102685.

Understanding thermal transport in polymer semiconductors via two-channel mechanism
Chunlin Xu, Dongyang Wang, Zhaodong Zhu, Svemir Rudić , Sihai Yang ,Chong-an Di, and Dong Wang*
Nature Communications (2025) 16, 11545.

First-Principles Calculations of Mechanical and Thermoelectric Properties of 2D GeAs: Implications for Flexible Thermoelectric Devices
Xia Jiang, Chunlin Xu, and Dong Wang*
ACS Applied Nano Materials (2024) 7, 16404–16412.

Multi-heterojunctioned plastics with high thermoelectric figure of merit
Dongyang Wang†, Jiamin Ding†, Yingqiao Ma†, Chunlin Xu, Zhiyi Li, Xiao Zhang, Yao Zhao, Yue Zhao, Yuqiu Di, Liyao Liu, Xiaojuan Dai, Ye Zou, BongSoo Kim, Fengjiao Zhang, Zitong Liu, Iain McCulloch, Myeongjae Lee, Cheng Chang, Xiao Yang, Dong Wang, Deqing Zhang, Li-Dong Zhao*, Chong-an Di*, and Daoben Zhu
Nature (2024) 632, 528–535.

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
Chunlin Xu and Dong Wang*
Nano Letters (2024) 24, 1776–1783.

Electron transfer driving force as the criterion for efficient n-doping of organic semiconductors with DMBI-H derivatives
Chunlin Xu and Dong Wang*
Journal of Materials Chemistry A (2023) 11, 15416–15425.

Chemical doping of organic and coordination polymers for thermoelectric and spintronic applications: A theoretical understanding
Dong Wang*, Wen Shi†, Hongde Yu†, and Chunlin Xu
Accounts of Chemical Research (2023) 56, 2127–2138.

Increasing charge carrier mobility through modifications of terminal groups of Y6: A theoretical study
Yunjie Xiang, Chunlin Xu, and Shaohui Zheng*
International Journal of Molecular Sciences (2023) 24, 8610.

Effects of lateral-chain thiophene fluorination on morphology and charge transport of BDT-T based small molecule donors: a study with multiscale simulations
Chunlin Xu, Chuang Yao*, and Shaohui Zheng*
Journal of Materials Chemistry C (2021) 9, 14637–14647.

On the relations between backbone thiophene functionalization and charge carrier mobility of A–D–A type small molecules
Chunlin Xu, Xiaoping Xu, and Shaohui Zheng*
New Journal of Chemistry (2020) 44, 15177–15185.

Exploring the effects of axial halogen substitutions of subphthalocyanine on the charge transfer nature in subPC/C60 solar cells
Chunlin Xu, Guo Li, and Shaohui Zheng*
Journal of Photochemistry and Photobiology A: Chemistry (2020) 403, 112852.

Understanding the influence of molecular arrangements on the charge transfer properties at donor-acceptor interface: A computational study of subPC/C70 solar cell
Chunlin Xu, Yunjie Xiang, and Shaohui Zheng*
Journal of Photochemistry and Photobiology A: Chemistry (2020) 390, 112346.

Hobbies

I enjoy watching movies, swimming, mountain climbing, and so on. I also enjoy writing codes, especially when there’s no rush.