High-throughput ab initio calculations on dielectric constant and band gap of non-oxide dielectrics View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2018-12

AUTHORS

Miso Lee, Yong Youn, Kanghoon Yim, Seungwu Han

ABSTRACT

High-k dielectrics, materials having a large band gap (Eg) and high dielectric constant (k) simultaneously, constitute critical components in microelectronic devices. Because of the inverse relationship between Eg and k, materials with large values in both properties are rare. Therefore, massive databases on Eg and k will be useful in identifying optimal high-k materials. While experimental and theoretical data on Eg and k of oxides are accumulating, corresponding information is scarce for non-oxide dielectrics with anions such as C, N, F, P, S, and Cl. To identify promising high-k dielectrics among these material groups, we screen 869 compounds of binary carbides, nitrides, sulfides, phosphides, chlorides, and fluorides, through automated ab initio calculations. Among these compounds, fluorides exhibit an Eg-k relation that is comparable to that of oxides. By further screening over ternary fluorides, we identify fluorides such as BiF3, LaF3, and BaBeF4 that could serve as useful high-k dielectrics. More... »

PAGES

14794

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41598-018-33095-6

DOI

http://dx.doi.org/10.1038/s41598-018-33095-6

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1107306586

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/30287929


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