High-Throughput Computational Analysis of the Role of Finite Temperature in the Optical Response of 2D Materials

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    Conference Presentation
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    AIChE Member Credits 0.5
    AIChE Members $19.00
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    AIChE Undergraduate Student Members Free
    Non-Members $29.00
  • Conference Type:
    AIChE Annual Meeting
  • Presentation Date:
    November 9, 2021
  • Duration:
    20 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.50

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Stable two-dimensional materials are promising for nanoelectronic applications due to their relatively small form factor, and their great variety of chemical and optoelectronic properties [1]. This allows for the design of light-weight and low-cost materials for optoelectronic devices for applications such as single-electron transistors [2], solar cells [3], and lasers [4]. Here, we utilize first-principles density functional theory (DFT) to investigate the optoelectronic function of these monolayer materials, including the role of electron-phonon interactions.

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 [5]. This is especially the case for low-dimensional materials with low-screening that results in increased electron-phonon interactions [6]. 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 [7]. 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.

[1] Q. Ma, G. Ren, K. Xu, and J. Z. Ou, “Tunable Optical Properties of 2D Materials and Their Applications,” Advanced Optical Materials, vol. 9, no. 2, p. 2001313, 2021, doi: https://doi.org/10.1002/adom.202001313.

[2] M. Javaid, D. W. Drumm, S. P. Russo, and A. D. Greentree, “Surface-gate-defined single-electron transistor in a MoS 2 bilayer,” Nanotechnology, vol. 28, no. 12, p. 125203, Mar. 2017, doi: 10.1088/1361-6528/aa5ce0.

[3] A. Pospischil, M. M. Furchi, and T. Mueller, “Solar-energy conversion and light emission in an atomic monolayer p–n diode,” Nature Nanotech, vol. 9, no. 4, pp. 257–261, Apr. 2014, doi: 10.1038/nnano.2014.14.

[4] B. Zhang et al., “Recent Progress in 2D Material‐Based Saturable Absorbers for All Solid‐State Pulsed Bulk Lasers,” Laser & Photonics Reviews, vol. 14, no. 2, p. 1900240, Feb. 2020, doi: 10.1002/lpor.201900240.

[5] M. Zacharias, C. E. Patrick, and F. Giustino, “Stochastic Approach to Phonon-Assisted Optical Absorption,” Phys. Rev. Lett., vol. 115, no. 17, p. 177401, Oct. 2015, doi: 10.1103/PhysRevLett.115.177401.

[6] T. Sohier et al., “Enhanced Electron-Phonon Interaction in Multivalley Materials,” Phys. Rev. X, vol. 9, no. 3, p. 031019, Aug. 2019, doi: 10.1103/PhysRevX.9.031019.

[7] M. Zacharias and F. Giustino, “Theory of the special displacement method for electronic structure calculations at finite temperature,” Phys. Rev. Research, vol. 2, no. 1, p. 013357, Mar. 2020, doi: 10.1103/PhysRevResearch.2.013357.

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AIChE Member Credits 0.5
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Non-Members $29.00
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