Abstract
In this study, the electronic properties and band alignment of the heterostructures of WS2/AlN at three different separation distances of d1 = 2.77, d2 = 4.34, and d3 = 6.37 Å, were investigated by GGA approximation. The calculation of energy changes in terms of volume alternations revealed that the heterostructure at d2 = 4.34 Å is the most energetically favored configuration. The WS2/AlN showed the band gap of 1.68, 1.52, and 1.69 eV by GGA at separation distances of d1, d2, and d3, respectively showing the band alignment of type II. Since the accuracy of the optical properties and detecting the excitonic states relies on the accuracy of the band structure, the quasi-particle calculation based on the G0W0 approximation was performed on the most energetically favored WS2/AlN. The G0W0 calculations revealed that the heterostructure of WS2/AlN at d2 having a bandgap of 3 eV. The Bethe-Salpeter equation on top of G0W0 calculations showed that the exciton state having the binding energy of 0.64 eV.
Published Version
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