对一种新型正交6H-SiC多型体的结构、弹性和电子性质的洞察。

Insight into the structural, elastic and electronic properties of a new orthorhombic 6O-SiC polytype.

作者信息

El Mendili Yassine, Orberger Beate, Chateigner Daniel, Bardeau Jean-François, Gascoin Stéphanie, Petit Sébastien, Perez Olivier, Khadraoui Fouzia

机构信息

COMUE Normandie Université - Laboratoire ESITC - ESITC Caen, 1 Rue Pierre et Marie Curie, 14610, Epron, France.

CRISMAT-ENSICAEN, UMR CNRS 6508, Université de Caen Normandie, IUT Caen, Normandie Université, 6 boulevard Maréchal Juin, 14050, Caen, France.

出版信息

Sci Rep. 2020 May 5;10(1):7562. doi: 10.1038/s41598-020-64415-4.

DOI:10.1038/s41598-020-64415-4

PMID:32371944

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7200658/

Abstract

Different polytypes of SiC are described and predicted in literature. Here, we report the first occurrence of an orthorhombic 6O-SiC polytype as rock-forming mineral in the nickel laterite mine of Tiebaghi (New Caledonia). This new class of SiC crystallizes in the space group Cmc2 with 12 atoms per unit cell [a = 3.0778(6) Å, b = 5.335(2) Å, c = 15.1219(6) Å, α = 90°, β = 90°, γ = 120°]. The density of 6O-SiC is about 3.22 g/cm and the calculated indirect bandgap at room temperature of 3.56 eV is identical to 6H-SiC. Our results suggest that 6O-SiC is the intermediate state in the wurtzite to rocksalt transformation of 6H-SiC.

摘要

文献中描述并预测了碳化硅的不同多型体。在此，我们报道在铁巴吉（新喀里多尼亚）的镍红土矿中首次发现斜方晶系6O-SiC多型体作为造岩矿物。这种新型碳化硅在空间群Cmc2中结晶，每个晶胞有12个原子[a = 3.0778(6) Å，b = 5.335(2) Å，c = 15.1219(6) Å，α = 90°，β = 90°，γ = 120°]。6O-SiC的密度约为3.22 g/cm，室温下计算出的间接带隙为3.56 eV，与6H-SiC相同。我们的结果表明，6O-SiC是6H-SiC从纤锌矿向岩盐转变的中间状态。