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Comparison of band -fitting and Wannier-based model construction for WSe2

Published online by Cambridge University Press:  10 February 2020

James Sifuna*
Affiliation:
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Cantabria Campus Internacional, Avenida de los Castros s/n, 39005 Santander, Spain. Department of Natural Science, The Catholic University of Eastern Africa, 62157 - 00200, Nairobi, Kenya. Materials Modeling Group, Department of Physics and Space Sciences, The Technical University of Kenya, 52428-00200, Nairobi, Kenya.
Pablo García-Fernández
Affiliation:
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Cantabria Campus Internacional, Avenida de los Castros s/n, 39005 Santander, Spain.
George S. Manyali
Affiliation:
Computational and Theoretical Physics Group (CTheP), Department of Physical Sciences, Kaimosi Friends University College, 385-50309, Kaimosi, Kenya.
George Amolo
Affiliation:
Materials Modeling Group, Department of Physics and Space Sciences, The Technical University of Kenya, 52428-00200, Nairobi, Kenya.
Javier Junquera
Affiliation:
Departamento de Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Cantabria Campus Internacional, Avenida de los Castros s/n, 39005 Santander, Spain.
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Abstract

Transition metal dichalcogenide materials MX2 (M = Mo;W;X = S; Se) are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of view, Density Functional Theory simulations perform very well in these systems and are an indispensable tool to predict and complement experimental results. However, due to the time and length scales where even the most efficient DFT implementations can reach today, this methodology suffers of stringent limitations to deal with finite temperature simulations or electron-lattice coupling when studying excitation states: the unit cells required to study, for instance, systems with thermal fluctuations or large polarons would require a large computational power. Multi-scale techniques, like the recently proposed Second Principles Density Functional Theory, can go beyond these limitations but require the construction of tight-binding models for the systems under investigation. In this work, we compare two such methods to construct the bands of WSe2. In particular, we compare the result of (i) Wannier-based model construction with (ii) the band fitting method of Liu et al.,[1] where the top of the valence band and the bottom of the conduction band are modeled by three bands symmetrized to have mainly Tungsten dz2, dxy and dx2-y2character. Our results emphasize the differences between these two approaches and how band fitting model construction leads to an overestimation of the localization of the real-space basis in a tight-binding representation.

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Copyright
Copyright © Materials Research Society 2020

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Comparison of band -fitting and Wannier-based model construction for WSe2
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