Early events in the mechanism of single-source chemical vapor deposition of zirconium and hafnium diboride: a computational investigation

Literature Information

Publication Date 2023-12-05
DOI 10.1039/D3CP05385G
Impact Factor 3.676
Authors

Sergei Prokvolit, Erqian Mao, Thomas G. Gray


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Abstract

Chemical vapor deposition (CVD) of group 4 metal-diboride ceramics from a single source is a versatile technique that finds many applications from hypersonic flight to microelectronics. Though the kinetics of CVD have been studied extensively—allowing significant process improvements—a mechanistic understanding of the process has yet to be attained. Computations suggest two plausible reaction pathways—one higher-energy and the second lower—that correlate well with experimental results reported in the literature, explaining phenomena such as high-temperature deposition resulting in films overstoichiometric in boron. These insights offer a new perspective that may be instrumental in the rational design of new precursors for single-source CVD.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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