OPTIMIZING THE THERMAL TRANSPORT PROPERTIES OF SINGLE LAYER (2D) TRANSITION METAL DICHALCOGENIDES (TMD)

Year 2019, , 373 - 392, 26.09.2019

Yenal Karaaslan Haluk Yapıcıoğlu Cem Sevik

https://doi.org/10.18038/estubtda.593234

Cited By: 2

Abstract

In order to
characterize thermal dependent physical properties of materials, potentially to
be used in technological applications, an accurate interatomic-potential
parameter set is a must. In general, conjugate-gradient methods and more
recently, metaheuristics such as genetic algorithms are employed in determining
these interatomic potentials, however, especially the use of metaheuristics
specifically designed for optimization of real valued problems such as particle
swarm and evaluation strategies are limited in the mentioned problem. In
addition, some of these parameters are conflicting in nature, for which multi
objective optimization procedures have a great potential for better
understanding of these conflicts. In this respect, we aim to present a widely
used interatomic potential parameter set, the Stillinger–Weber potential,
obtained through three different optimization methods (particle swarm
optimization, PSO, covariance matrix adaptation evolution strategies, CMA-ES,
and non-dominated sorting genetic algorithm, NSGA-III) for two-dimensional materials
MoS₂, WS₂, WSe₂, and MoSe₂. These
two-dimensional transition metal dichalcogenides are considered as a case
mainly due to their potential in a variety of promising technologies for next
generation flexible and low-power nanoelectronics, (such as photonics,
valleytronics, sensing, energy storage, and optoelectronic devices) as well as
their excellent physical properties (such as electrical, mechanical, thermal,
and optical properties) different from those of their bulk counterparts. The
results show that the outputs of all optimization methods converge to ideal
values with sufficiently long iterations and at different trials. However, when
we consider the results of the statistical analyses of different trials under
similar conditions, we observe that the method with the lowest error rate is
the CMA-ES.

Keywords

Particle Swarm Optimization, Covariance Matrix Adaptation Evolution Strategies, NSGA-III, Two-dimensional Transition Metal Dichalcogenides, Stillinger-Weber potential

Supporting Institution

TÜBİTAK

Project Number

116F445

Thanks

This work was supported by the Scientific and Technological Research Council of Turkey (TÜBİTAK), Grant No: MFAG-116F445.

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