Abstract
Diamond (or its binary zincblende variant)-type structure can form coherent interface with clathrate type II via the common transitional layer known previously as a 3x3 dimer-stacking fault (DS) reconstruction of the (111)-diamond surface. The generic ∼11% lattice misfit can be eliminated in multicomponent heterostructures such as Ge(diamond)/Cs–Sn(clathrate) or InN(zincblende)/Ge(clathrate). Interface models subjected to ab-initio molecular dynamics annealing are stable up to the temperatures approaching melting point of the constituent systems, and in some studied cases the diamond/clathrate bonding is stronger than the intra-clathrate bonding, as evidenced by simulated crack experiments. Composition-calibrated lattice-matching can stabilize even metastable clathrates as epitaxially grown films on the diamond/zincblende substrate.
Published Version
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