Breternitz Joachim, Schorr Susan
Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Structure and Dynamics of Energy Materials, Hahn-Meitner-Platz 1, 14109 Berlin, Germany.
Department Geosciences, Freie Universität Berlin, Malteserstraße 74-100, 12249 Berlin, Germany.
Faraday Discuss. 2022 Oct 28;239(0):219-234. doi: 10.1039/d2fd00041e.
Zinc containing ternary nitrides, in particular ZnSnN and ZnGeN, have great potential as earth-abundant and low toxicity light-absorbing materials. The incorporation of oxygen in this system - may it be intentional or unintentional - affects the crystal structure of the materials as well as their optical band gaps. Herein, we explore the origins of structural changes between the wurtzite type and its hettotype, the β-NaFeO type, and highlight the effect of oxygen. Furthermore, we study the electronic structure and bonding in order to understand the reason for the narrower band gap of zinc germanium oxide nitrides as opposed to pure zinc germanium nitride.
含锌三元氮化物，特别是ZnSnN和ZnGeN，作为储量丰富且低毒的光吸收材料具有巨大潜力。该体系中氧的掺入——无论是有意还是无意的——都会影响材料的晶体结构及其光学带隙。在此，我们探究纤锌矿型及其异质型（β-NaFeO型）之间结构变化的起源，并强调氧的影响。此外，我们研究电子结构和化学键，以理解与纯锌锗氮化物相比，锌锗氧氮化物带隙较窄的原因。
