4.7 Article

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

期刊

CRYSTAL GROWTH & DESIGN
卷 22, 期 8, 页码 4708-4720

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.cgd.1c01454

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资金

  1. Ministry of Human Resource Development (MHRD)
  2. Ministry of Electronics and Information Technology (MeitY)
  3. Department of Science and Technology (DST)
  4. Thematic Unit of Excellence for Nano Science and Technology project from DST Nano Mission

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This study uses density functional theory to investigate the growth mechanism of MoS2 and WS2 on α-sapphire substrate, and explains the growth characteristics and differences between MoS2 and WS2 growth by performing experiments and using nucleation theory framework.
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.

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