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 elucidating the experimental observations of electron and phonon transport in organic small molecular and 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 physics, chemistry, computational science, and materials science, employing multiscale simulations that incorporate both quantum and classical mechanical approaches.

Publications

[10] Jiang X., Xu C., Wang D., First-Principles Calculations of Mechanical and Thermoelectric Properties of 2D GeAs: Implications for Flexible Thermoelectric Devices. ACS Applied Nano Materials (2024).

[9] Wang D-Y., Ding J., Ma Y., Xu C., Li Z., Zhang X., et al., Multi-heterojunctioned plastics with high thermoelectric figure of merit. Nature (2024).

[8] Xu C., Wang D., 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 Letters (2024).

[7] Xu C., Wang D., Electron transfer driving force as the criterion for efficient n-doping of organic semiconductors with DMBI-H derivatives. Journal of Materials Chemistry A (2023).

[6] Wang D., Yu H., Shi W., Xu C., Chemical doping of organic and coordination polymers for thermoelectric and spintronic applications: A theoretical understanding. Accounts of Chemical Research (2023).

[5] Xiang Y., Xu C., Zheng S., Increasing charge carrier mobility through modifications of terminal groups of Y6: A theoretical study. International Journal of Molecular Sciences (2023).

[4] Xu C., Yao C., Zheng S., Effects of lateral-chain thiophene fluorination on morphology and charge transport of BDT-T based small molecule donors: a study with multiscale simulations. Journal of Materials Chemistry C (2021).

[3] Xu C., Xu X., Zheng S., On the relations between backbone thiophene functionalization and charge carrier mobility of A–D–A type small molecules. New Journal of Chemistry (2020).

[2] Xu C., Li G., Zheng S., Exploring the effects of axial halogen substitutions of subphthalocyanine on the charge transfer nature in subPC/C60 solar cells. Journal of Photochemistry and Photobiology A: Chemistry (2020).

[1] Xu C., Xiang Y., Zheng S., Understanding the influence of molecular arrangements on the charge transfer properties at donor-acceptor interface: A computational study of subPC/C70 solar cell.Journal of Photochemistry and Photobiology A: Chemistry (2020).

Hobbies

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