Research Interests
Electron-phonon Coupling | Polarons
Key Publications:
- S. Yuan, Z. Wang, M.L. Baron, K. H. Bevan. Ab initio insight into the formation of small polarons: A study across four metal peroxides. Physical Review B 100.20 (2019): 205201.
- S. Yuan, K. H. Bevan. Engineering coexistence between free and trapped carriers via extrinsic polarons. Physical Review Materials 6 (11), 114602.
- Z. Wang, B. Miglani, S. Yuan, and K. H. Bevan. On the application of Marcus–Hush theory to small polaron chemical dynamics in oxides: its relationship to the Holstein model and the importance of lattice–orbital symmetries. Physical Chemistry Chemical Physics 26.6 (2024): 4812‐4827.
- S. Yuan, L. Kantorovich, A. Shluger, K. H. Bevan. Atomistic insight into the formation dynamics of charged point defects: A classical molecular dynamics study of F+‐centers in NaCl. Phys. Rev. Mater. 6, 15404 (2022).
Defects in Semiconductors | Quantum Defects
Related Publications:
- S. Yuan, L. Kantorovich, A. Shluger, K. H. Bevan. Atomistic insight into the formation dynamics of charged point defects: A classical molecular dynamics study of F+‐centers in NaCl. Phys. Rev. Mater. 6, 15404 (2022).
- O. Dagdeviren, A. Mascaro, S. Yuan, J. Shirani, K.H. Bevan, P. Grütter. Ergodic and nonergodic dynamics of oxygen vacancy migration at the nanoscale in inorganic perovskites. Nano Letters 20.10 (2020): 7530‐7535.
- H. Zheng, S. Valtierra, N. Ofori‐Opoku, C. Chen, L. Sun, S. Yuan, L. Jiao, K.H. Bevan and C. Tao, Electrical stressing induced monolayer vacancy island growth on TiSe2. Nano letters 18.3 (2018): 2179‐2185.
Computational Energy Materials
Related Publications:
- J. Shirani, H.D. Pham, S. Yuan, A. B. Tchagang, J. J. Valdés, and K. H. Bevan. Machine Learning Based Electronic Structure Predictors in Single‐Atom Alloys: A Model Study of CO Kink‐Site Adsorption across Transition Metal Substrates. The Journal of Physical Chemistry C (2023)
- Y. W. Foong, J. Shirani, S. Yuan, C. A. Howard, K. H. Bevan. Towards a Pseudocapacitive Battery: Benchmarking the Capabilities of Quantized Capacitance for Energy Storage. PRX Energy 1.1 (2022): 013007.
- A. Iqbal, S. Yuan, Z. Wang, and K. H. Bevan. The impact of bulk trapping phenomena on the maximum attainable photovoltage of semiconductor‐liquid interfaces. The Journal of Physical Chemistry C 122.42 (2018): 23878‐23889.
My long-term goals
- Extend simulations with first-principles accuracy to the device level at large scale and include many-body effects at small scale.
- Advance computational work to gain predictive power and achieve results comparable to experiments.
- Design quantum materials from atomic level.
- Bridge the gap between model studies and ab initio calculations.