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Electronic structure of In3Se4 and In3Te4 monolayers from ab-initio calculations

Abstract : First principles calculations have been used to calculate the interlayer binding energy, the phonons frequencies, and the electronic structure of the In3X4 layered systems, with X = Se or Te. Using density functional theory corrected to take into account van der Waals interactions, the binding energy was found to be approximate to 41-44meV for In3Se4 and approximate to 53-58meV for In3Te4. Moreover, the absence of imaginary frequencies in the phonons bandstructures demonstrates the dynamical stability of the isolated layers. These facts suggest that isolated layers of In3Se4 and In3Te4 could be obtained by means of exfoliation from the bulk.
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Lamjed Debbichi, Olle Eriksson, Sébastien Lebègue. Electronic structure of In3Se4 and In3Te4 monolayers from ab-initio calculations. Annalen der Physik, Wiley, 2014, 526 (9-10, SI), pp.402-407. ⟨10.1002/andp.201400159⟩. ⟨hal-01521195⟩



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