Abstract
We calculate the electronic structures of the PbTe (1 1 1) ultra-thin films by performing the first-principles calculations. The PbTe (1 1 1) ultra-thin films possess direct or indirect band gaps depending sensitively on surface passivations with hydrogen or halogen atoms, and the band gaps depend sensitively on the passivation elements. The bandgaps of PbTe (1 1 1) ultra-thin films with hydrogen passivations can be tuned from 15 meV to 65 meV by applying external strains, making PbTe ultra-thin films promising candidates for optoelectronic device applications in terahertz regime.
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