In DFT study, for the construction of heterostructure, section of appropriate crystal plane is very crucial to get the physically reliable result. From the XRD and HRTEM of the material, a number of crystal planes we observe. For the theoretical calculation of heterostructure which plane should be taken and what are the criteria for the selection if any prior work is not reported.
Thank you in advance for your valuable suggestions.
Heey Saumyaranjan Panda
This highly depends on what your needs are. For example, if you're interested in surface energy, low-index planes such as (100), (110), (111) tend to be more stable i.e., have lower surface energies. If your heterostructure has functional properties, consider planes that enhance these properties. For example, Pt (111) is the most commonly used plane for catalytic studies, and there are reasons for that. As you're interested in heterostructures, symmetry and lattice matching are things to keep an eye on - you don't want to have strain or mismatches at the interface - choose planes that will allign reasonably well. These are ideas for good guesses, but the golden rule in cases like yours is working out the kinks.
Best,
Gabriel Vinicius
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