Cluster expansion based description of band gaps of disordered semiconductors

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:winwo408
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  Disordered semiconductors have been productively explored in experiments for their important roles in band gap engineering.However,accurate first-principles treatment of such systems is challenging since the use of small supercells,which is often necessary because of restriction due to computational cost,fails to capture short-range orders that may exist in disordered semiconductors,especially for heterovalent ones.
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