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Title: Mg(OH)2-WS2 van der Waals heterobilayer: Electric field tunable band-gap crossover
Authors: Yağmurcukardeş, Mehmet
Torun, Engin
Senger, Ramazan Tuğrul
Peeters, François M.
Şahin, Hasan
Yağmurcukardeş, Mehmet
Senger, Ramazan Tuğrul
Şahin, Hasan
Izmir Institute of Technology. Physics
Izmir Institute of Technology. Photonics
Keywords: Magnesium hydroxide
Monolayer crystals
Bethe-Salpeter equation
Van der Waals interaction
Issue Date: 2016
Publisher: American Physical Society
Source: Yağmurcukardeş, M., Torun, E., Senger, R. T., Peeters, F. M., and Şahin, H. (2016). Mg(OH)2-WS2 van der Waals heterobilayer: Electric field tunable band-gap crossover. Physical Review B, 94(19). doi:10.1103/PhysRevB.94.195403
Abstract: Magnesium hydroxide [Mg(OH)2] has a layered brucitelike structure in its bulk form and was recently isolated as a new member of two-dimensional monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)2 and WS2 and their possible heterobilayer structure by means of first-principles calculations. It was found that both monolayers of Mg(OH)2 and WS2 are direct-gap semiconductors and these two monolayers form a typical van der Waals heterostructure with a weak interlayer interaction and a type-II band alignment with a staggered gap that spatially separates electrons and holes. We also showed that an out-of-plane electric field induces a transition from a staggered to a straddling-type heterojunction. Moreover, by solving the Bethe-Salpeter equation on top of single-shot G0W0 calculations, we show that the low-energy spectrum of the heterobilayer is dominated by the intralyer excitons of the WS2 monolayer. Because of the staggered interfacial gap and the field-tunable energy-band structure, the Mg(OH)2-WS2 heterobilayer can become an important candidate for various optoelectronic device applications in nanoscale.
ISSN: 2469-9950
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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