Title: 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
Authors: Niklaus, Robin
Minár, Jan
Strobel, Philipp J.
Schmidt, Peter Josef
Schnick, Wolfgang
Citation: NIKLAUS, R., MINÁR, J., STROBEL, P. J., SCHMIDT, P. J., SCHNICK, W. 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. Dalton transactions, 2019, roč. 48, č. 24, s. 8671-8677. ISSN 1477-9226.
Issue Date: 2019
Publisher: Royal Society of Chemistry
Document type: článek
URI: 2-s2.0-85067479092
ISSN: 1477-9226
Keywords in different language: Luminescence properties;molecular-dynamics;red emission;phosphor;nitride;nitridosilicates;LI4SR3GE2N6;energy;Earth;leds
Abstract in different language: 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 the 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 the applications of potential luminescent materials with regard to band gap (E-g) and Debye temperature (Theta(D)). Calculated enthalpies of the 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.
Rights: Plný text není přístupný.
© Royal Society of Chemistry
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