First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides

Ming, Wenmei; Yoon, Mina; Du, Mao-Hua; Lee, Kimoon; Kim, Sung Wng

doi:10.1021/jacs.6b05586

Title: First-Principles Prediction of Thermodynamically Stable Two-Dimensional Electrides

Journal Article · 21 October 2016 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.6b05586 · OSTI ID:1341554

Ming, Wenmei ^[1]; Yoon, Mina ^[2]; Du, Mao-Hua ^[3]; Lee, Kimoon ^[4]; Kim, Sung Wng ^[5]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science and Materials Science and Technology Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Kunsan National Univ., Jeonbuk (South Korea). Dept. of Physics
Sungkyunkwan Univ., Suwon (Republic of Korea). Dept. of Energy Science

Two-dimensional (2D) electrides, emerging as a new type of layered material whose electrons are confined in interlayer spaces instead of at atomic proximities, are receiving interest for their high performance in various (opto)electronics and catalytic applications. Experimentally, however, 2D electrides have been only found in a couple of layered nitrides and carbides. We report new thermodynamically stable alkaline-earth based 2D electrides by using a first-principles global structure optimization method, phonon spectrum analysis, and molecular dynamics simulation. The method was applied to binary compounds consisting of alkaline-earth elements as cations and group VA, VIA, or VIIA nonmetal elements as anions. We also revealed that the stability of a layered 2D electride structure is closely related to the cation/anion size ratio; stable 2D electrides possess a sufficiently large cation/anion size ratio to minimize electrostatic energy among cations, anions, and anionic electrons. This work demonstrates a new avenue to the discovery of thermodynamically stable 2D electrides beyond experimental material databases and provides new insight into the principles of electride design.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1341554

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 47 Vol. 138; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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