Add a Pinch of Tetrel: The Transformation of a Centrosymmetric Metal into a Nonsymmorphic and Chiral Semiconductor

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2022-01-12
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Lee, Shannon
Viswanathan, Gayatri
Carnahan, Scott
Harmer, Colin
Akopov, Georgiy
Rossini, Aaron
Kovnir, Kirill
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Iowa State University Digital Repository, Ames IA (United States)
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Miller, Gordon
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Rossini, Aaron
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Chemistry

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Abstract
Centrosymmetric skutterudite RhP3 was converted to a nonsymmorphic and chiral compound RhSi0.3P2.7 (space group P212121) by means of partial replacement of Si for P. The structure, determined by a combination of X-ray crystallography and solid state 31P NMR, exhibits branched polyanionic P/Si chains that are unique among metal phosphides. A driving force to stabilize the locally noncentrosymmetric cis-RhSi2P4 and fac-RhSi3P3 fragments is p-electron back-donation between the Rh t2g-type orbitals and the unoccupied antibonding Si/P orbitals, which is more effective for Si than for P. In situ studies and total energy calculations revealed the metastable nature of RhSi0.3P2.7. Electronic structure calculations predicted centrosymmetric cubic RhP3 to be metallic which was confirmed by transport properties measurements. In contrast, the electronic structure for chiral orthorhombic RhSi0.3P2.7 contained a bandgap, and this compound was shown to be a narrow gap semiconductor.
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This is the published version of the following article: Lee, Shannon, Gayatri Viswanathan, Scott Carnahan, Colin Harmer, Georgiy Akopov, Aaron Rossini, Gordon Miller, and Kirill Kovnir. "Add a Pinch of Tetrel: The Transformation of a Centrosymmetric Metal into a Nonsymmorphic and Chiral Semiconductor." Chemistry–A European Journal (2022): e202104319, which has been published in final form at DOI: 10.1002/chem.202104319. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. Copyright 2021 The Authors. DOE Contract Number(s): AC02-07CH11358; AC02-06CH11357. Posted with permission.
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