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Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si2N6]10− or [Ge2N6]10−‐units

Abstract

Recently, a number of different structurally related nitrides characterized by pairs of edge‐sharing Si-N tetrahedra forming [Si2N6]10- units, have emerged via different synthesis methods. Concurrently, upon doping with rare earth elements (e.g. Eu2+ and Ce3+) numerous applications in the field of luminescent materials were revealed, ranging from the visible spectrum to the near IR. This compound class in turn emphasizes the extraordinary large tuning range with respect to relative composition by formal cation exchange. In this contribution we study the dynamical stabilities of existing Si based nitridotetrelates and hypothetical Ge analogues promising for future synthesis efforts of luminescent materials by means of extensive phonon calculations. Further calculations of electronic and mechanical properties corroborate the fundamental suitability of the predicted compounds for potential luminescent materials applications with regard to band gap (Eg) and Debye temperature (ΘD). Calculated enthalpies of reaction provide further beneficial insights for future experimental attempts. Our study hence highlights a potential range of novel stable nitridogermanates with isotypic structures and suitable electronic properties for optoelectronic applications.

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Publication details

The article was received on 18 Mar 2019, accepted on 13 May 2019 and first published on 13 May 2019


Article type: Paper
DOI: 10.1039/C9DT01158G
Dalton Trans., 2019, Accepted Manuscript

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    Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si2N6]10− or [Ge2N6]10−‐units

    R. Niklaus, J. Minar, P. Strobel, P. J. Schmidt and W. Schnick, Dalton Trans., 2019, Accepted Manuscript , DOI: 10.1039/C9DT01158G

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