Deringer Volker L, Stoffel Ralf P, Wuttig Matthias, Dronskowski Richard
Institute of Inorganic Chemistry , RWTH Aachen University , Landoltweg 1 , 52056 Aachen , Germany . Email:
Institute of Physics IA , RWTH Aachen University , 52056 Aachen , Germany.
Chem Sci. 2015 Sep 1;6(9):5255-5262. doi: 10.1039/c5sc00825e. Epub 2015 Jun 29.
Antimony selenide (antimonselite, SbSe) is a versatile functional material with emerging applications in solar cells. It also provides an intriguing prototype to study different modes of bonding in solid chalcogenides, all within one crystal structure. In this study, we unravel the complex bonding nature of crystalline SbSe by using an orbital-based descriptor (the crystal orbital Hamilton population, COHP) and by analysing phonon properties and interatomic force constants. We find particularly interesting behaviour for the Sb···Se contacts, which still contribute significant stabilisation but are much softer than the "traditional" covalent bonds. These results have implications for the assembly of SbSe nanostructures, and bond-projected force constants appear as a useful microscopic descriptor for investigating a larger number of chalcogenide functional materials in the future.
硒化锑（辉锑硒矿，SbSe）是一种多功能功能材料，在太阳能电池领域有新兴应用。它还为研究固体硫族化物中不同键合模式提供了一个有趣的原型，且所有这些都在一个晶体结构内。在本研究中，我们通过使用基于轨道的描述符（晶体轨道哈密顿布居，COHP）以及分析声子性质和原子间力常数，揭示了晶体SbSe复杂的键合本质。我们发现Sb···Se接触具有特别有趣的行为，它们仍对稳定性有显著贡献，但比“传统”共价键要弱得多。这些结果对SbSe纳米结构的组装有影响，并且键投影力常数似乎是未来研究大量硫族化物功能材料的一个有用的微观描述符。
