Electronic band structure of semiconductor alloys: From ab initio to k·p via computational alchemy, on example of Ge1-xSnx alloy

Computational Materials Science(2021)

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摘要
•A computationally effective band structure model for semiconductor alloys.•The state of the art, supercell based ‘ab initio’ calculations as reference.•The computational alchemy as an intermediate step to fit the 30-band kp model.•Band structure reproduced in the full composition range and in the full Brillouin Zone.•An advantage of the method shown on example of the material gain in GeSn alloy.
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关键词
Semiconductor alloys,Band structure,Ab initio,Computational alchemy,30-band kp
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