EECS electrical engineering professor Gong Gu has recently had a publication featuring his interdisciplinary work selected by a top journal as “Pick of the Week.” Chemical Science is the flagship journal of the UK’s Royal Society of Chemistry, and an open access journal for findings of exceptional significance from across the chemical sciences. In 2018, the Chemical Science Editorial Team launched ‘ChemSci Pick of the Week’ as a means to select and promote their favorite articles from the week and share them with the wider chemical community.
Working with An-An Sun and Shang-Peng Gao of the Department of Materials Science, Fudan University, Shanghai, Dr. Gu’s research deals with “Peculiar bond characters of fivefold coordinated octet compound crystals,” the title of their publication.
The present work exemplifies complementary perspectives offered by the band and bond pictures of solids, with an emphasis on the chemical intuition pertaining to the latter, especially in the presence of interfaces. The modern computational method of constructing a unique set of maximally localized Wannier functions from delocalized band states imparts new interpretations to the familiar concept of chemical bonds in the context of crystalline solids. By bridging the band and bond pictures using advanced computational tools, we reveal for the first time the unusual bond characters of a long-predicted fivefold coordinated structure of binary octet compounds ANB8−N consisting of AA′ stacked planar AB honeycombs. While the isolated monolayer retains the familiar pz–π bonding in a honeycomb framework as in graphene and hexagonal boron nitride, the bulk foregoes in-plane π bonding and embraces out-of-plane ⋯A–B–A–B⋯ chain bonding via overlapping pz orbitals. Not only does the chemical intuition gained by invoking the bond picture clarify the chemical nature of the fivefold coordination, but it also facilely explains a salient discrepancy in theoretical predictions in otherwise sound ample experimental evidence in the form of epitaxial thin films, paving the way towards rational synthesis of such thin films for optoelectronic applications. On the other hand, we show that the conduction band minimum, important in determining the electrical and optical properties, is a distinctly extended state that can only be properly described within the band picture.
This research is published in Chemical Science, the Royal Society of Chemistry’s peer-reviewed flagship journal, and is free to read here.
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