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Title: Efficient Discovery of Optimal N -Layered TMDC Hetero-Structures

Abstract

ABSTRACT Vertical hetero-structures made from stacked monolayers of transition metal dichalcogenides (TMDC) are promising candidates for next-generation optoelectronic and thermoelectric devices. Identification of optimal layered materials for these applications requires the calculation of several physical properties, including electronic band structure and thermal transport coefficients. However, exhaustive screening of the material structure space using ab initio calculations is currently outside the bounds of existing computational resources. Furthermore, the functional form of how the physical properties relate to the structure is unknown, making gradient-based optimization unsuitable. Here, we present a model based on the Bayesian optimization technique to optimize layered TMDC hetero-structures, performing a minimal number of structure calculations. We use the electronic band gap and thermoelectric figure of merit as representative physical properties for optimization. The electronic band structure calculations were performed within the Materials Project framework, while thermoelectric properties were computed with BoltzTraP. With high probability, the Bayesian optimization process is able to discover the optimal hetero-structure after evaluation of only ∼20% of all possible 3-layered structures. In addition, we have used a Gaussian regression model to predict not only the band gap but also the valence band maximum and conduction band minimum energies as a function of the momentum.

Authors:
; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544310
Resource Type:
Journal Article
Journal Name:
MRS Advances
Additional Journal Information:
Journal Volume: 3; Journal Issue: 6-7; Journal ID: ISSN 2059-8521
Publisher:
Materials Research Society (MRS)
Country of Publication:
United States
Language:
English

Citation Formats

Bassman, Lindsay, Rajak, Pankaj, Kalia, Rajiv K., Nakano, Aiichiro, Sha, Fei, Aykol, Muratahan, Huck, Patrick, Persson, Kristin, Sun, Jifeng, Singh, David J., and Vashishta, Priya. Efficient Discovery of Optimal N -Layered TMDC Hetero-Structures. United States: N. p., 2018. Web. doi:10.1557/adv.2018.260.
Bassman, Lindsay, Rajak, Pankaj, Kalia, Rajiv K., Nakano, Aiichiro, Sha, Fei, Aykol, Muratahan, Huck, Patrick, Persson, Kristin, Sun, Jifeng, Singh, David J., & Vashishta, Priya. Efficient Discovery of Optimal N -Layered TMDC Hetero-Structures. United States. doi:10.1557/adv.2018.260.
Bassman, Lindsay, Rajak, Pankaj, Kalia, Rajiv K., Nakano, Aiichiro, Sha, Fei, Aykol, Muratahan, Huck, Patrick, Persson, Kristin, Sun, Jifeng, Singh, David J., and Vashishta, Priya. Mon . "Efficient Discovery of Optimal N -Layered TMDC Hetero-Structures". United States. doi:10.1557/adv.2018.260.
@article{osti_1544310,
title = {Efficient Discovery of Optimal N -Layered TMDC Hetero-Structures},
author = {Bassman, Lindsay and Rajak, Pankaj and Kalia, Rajiv K. and Nakano, Aiichiro and Sha, Fei and Aykol, Muratahan and Huck, Patrick and Persson, Kristin and Sun, Jifeng and Singh, David J. and Vashishta, Priya},
abstractNote = {ABSTRACT Vertical hetero-structures made from stacked monolayers of transition metal dichalcogenides (TMDC) are promising candidates for next-generation optoelectronic and thermoelectric devices. Identification of optimal layered materials for these applications requires the calculation of several physical properties, including electronic band structure and thermal transport coefficients. However, exhaustive screening of the material structure space using ab initio calculations is currently outside the bounds of existing computational resources. Furthermore, the functional form of how the physical properties relate to the structure is unknown, making gradient-based optimization unsuitable. Here, we present a model based on the Bayesian optimization technique to optimize layered TMDC hetero-structures, performing a minimal number of structure calculations. We use the electronic band gap and thermoelectric figure of merit as representative physical properties for optimization. The electronic band structure calculations were performed within the Materials Project framework, while thermoelectric properties were computed with BoltzTraP. With high probability, the Bayesian optimization process is able to discover the optimal hetero-structure after evaluation of only ∼20% of all possible 3-layered structures. In addition, we have used a Gaussian regression model to predict not only the band gap but also the valence band maximum and conduction band minimum energies as a function of the momentum.},
doi = {10.1557/adv.2018.260},
journal = {MRS Advances},
issn = {2059-8521},
number = 6-7,
volume = 3,
place = {United States},
year = {2018},
month = {1}
}

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