Germanene-like defects in amorphous germanium revealed by three-dimensional visualization of high-resolution pair-distribution functions

Article

关键词: REVERSE-MONTE-CARLO;    PHYSICAL-PROPERTIES;    METALLIC GLASSES;    RANDOM NETWORKS;    SEMICONDUCTORS;    SILICON;    MODELS;    GE;    SI;   

DOI  :  10.1103/PhysRevB.92.064204

来源: SCIE

【 摘 要 】

The structural description of even the most basic monatomic amorphous materials is under considerable debate. In this work, an intuitive computational technique has been developed to construct three-dimensional statistical density maps to directly visualize local atomic structure of amorphous germanium (a-Ge), enabling the interpretation of recent state-of-the-art experiments and simulations. The continuous random network (CRN) model is compared to our experimental model refined through a Reverse Monte Carlo routine. In this refinement a-Ge has two dominant structures: a fourfold coordinated tetrahedron and a buckled threefold coordinated local structure similar to silicene and germanene. These structures account for 95.7% of the total atoms in a 5: 2 ratio respectively. Our method shows well defined structural ordering in the second shell of a-Ge. This novel visualization tool enables the interpretation of complex disordered materials and reveals the bimodal structures of a-Ge.

【 授权许可】

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