High-Throughput Computational Analysis of the Role of Finite Temperature in the Optical Response of 2D Materials
- Type: Conference Presentation
- Conference Type: AIChE Annual Meeting
- Presentation Date: November 9, 2021
- Duration: 20 minutes
- Skill Level: Intermediate
- PDHs: 0.50
DFT is the standard modeling methodology for studying the electronic properties of solid-state materials. However, the common T = 0K approximation may result in an erroneous understanding of the material properties . This is especially the case for low-dimensional materials with low-screening that results in increased electron-phonon interactions . We present a high-throughput DFT and beyond-DFT approach to study of the effect of finite temperature on the optical properties of 2D materials, incorporating the role of phonons through a semi-classical approach . We show that the strength of electron-phonon interactions is highly dependent on the bond ionicity within the crystal. We show that this framework allows for a systematic theoretical exploration of new materials for solar energy conversion.
 Q. Ma, G. Ren, K. Xu, and J. Z. Ou, âTunable Optical Properties of 2D Materials and Their Applications,â Advanced Optical Materials, vol. 9, no. 2, p. 2001313, 2021, doi: https://doi.org/10.1002/adom.202001313.
 M. Javaid, D. W. Drumm, S. P. Russo, and A. D. Greentree, âSurface-gate-defined single-electron transistor in a MoS 2 bilayer,â Nanotechnology, vol. 28, no. 12, p. 125203, Mar. 2017, doi: 10.1088/1361-6528/aa5ce0.
 A. Pospischil, M. M. Furchi, and T. Mueller, âSolar-energy conversion and light emission in an atomic monolayer pân diode,â Nature Nanotech, vol. 9, no. 4, pp. 257â261, Apr. 2014, doi: 10.1038/nnano.2014.14.
 B. Zhang et al., âRecent Progress in 2D MaterialâBased Saturable Absorbers for All SolidâState Pulsed Bulk Lasers,â Laser & Photonics Reviews, vol. 14, no. 2, p. 1900240, Feb. 2020, doi: 10.1002/lpor.201900240.
 M. Zacharias, C. E. Patrick, and F. Giustino, âStochastic Approach to Phonon-Assisted Optical Absorption,â Phys. Rev. Lett., vol. 115, no. 17, p. 177401, Oct. 2015, doi: 10.1103/PhysRevLett.115.177401.
 T. Sohier et al., âEnhanced Electron-Phonon Interaction in Multivalley Materials,â Phys. Rev. X, vol. 9, no. 3, p. 031019, Aug. 2019, doi: 10.1103/PhysRevX.9.031019.
 M. Zacharias and F. Giustino, âTheory of the special displacement method for electronic structure calculations at finite temperature,â Phys. Rev. Research, vol. 2, no. 1, p. 013357, Mar. 2020, doi: 10.1103/PhysRevResearch.2.013357.
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|AIChE Undergraduate Student Members||Free|