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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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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