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Molybdenum and Tungsten Di-sulfides: First Principles Investigation of Adatom Attachment and Diffusion on c-plane Alpha Sapphire and Correlation with Growth

Lalithambika, A and Kumar, VK and Jain, M and Raghavan, S (2021) Molybdenum and Tungsten Di-sulfides: First Principles Investigation of Adatom Attachment and Diffusion on c-plane Alpha Sapphire and Correlation with Growth. In: Crystal Growth and Design, 22 (8). pp. 4708-4720.

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Official URL: https://doi.org/10.1021/acs.cgd.1c01454

Abstract

Understanding the underlying mechanism to growth of a material greatly assists control over its synthesis. In this investigation, we employ density functional theory to calculate the desorption and diffusion energy barriers to growth of MoS2 and WS2 from a M-C-O-H-S system on c-plane alpha sapphire, a commonly used substrate. We then perform experiments and use these numbers within a nucleation theory framework to explain growth characteristics. Nucleation rates, densities, and step velocities are predicted and analyzed. In particular, differences between MoS2 and WS2 growth-larger nucleation densities and small island sizes in WS2 compared to MoS2-are explained and correlated to the differences between energy barriers to desorption and diffusion of W and Mo.

Item Type: Journal Article
Publication: Crystal Growth and Design
Publisher: American Chemical Society
Additional Information: The copyright for this article belongs to the American Chemical Society.
Keywords: Density functional theory; Desorption; Diffusion barriers; Energy barriers; Layered semiconductors; Molybdenum compounds; Nucleation; Sapphire; Tungsten compounds, Density-functional-theory; Desorption energy; Diffusion energy barriers; First-principles investigations; Growth characteristic; Molybdenum and tungsten; Nucleation rate; Nucleation theory; S-systems; Step velocity, Sulfur compounds
Department/Centre: Division of Interdisciplinary Sciences > Centre for Nano Science and Engineering
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 23 Aug 2022 06:02
Last Modified: 23 Aug 2022 06:02
URI: https://eprints.iisc.ac.in/id/eprint/76187

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