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Register a new userOptical Properties of GaS-Ca(OH)$_2$ bilayer heterostructure
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Finding novel atomically-thin heterostructures and understanding their characteristic properties are critical for developing better nanoscale optoelectronic devices. In this study, we investigate the electronic and optical properties of GaS-Ca(OH)$_2$ heterostructure using first-principle calculations. The band gap of the GaS-Ca(OH)$_2$ heterostructure is significantly reduced when compared with those of the isolated constituent layers. Our calculations show that the GaS-Ca(OH)$_2$ heterostructure is a type-II heterojunction which can be used to separate photoinduced charge carriers where electrons are localized in GaS and holes in the Ca(OH)$_2$ layer. This leads to spatially indirect excitons which are important for solar energy and optoelectronic applications due to their long lifetime. By solving the Bethe-Salpeter equation on top of single shot GW calculation (G$_0$W$_0$) the dielectric function and optical oscillator strength of the constituent monolayers and the heterostructure are obtained. The oscillator strength of the optical transition for GaS monolayer is an order of magnitude larger than Ca(OH)$_2$ monolayer. We also found that the calculated optical spectra of different stacking types of the heterostructure show dissimilarities, although their electronic structures are rather similar. This prediction can be used to determine the stacking type of ultra-thin heterostructures.
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Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)$_{2}$ [Suslu textit{et al.}, Sci. Rep. textbf{6}, 20525 (2016)] and hexagonal (textit{h}-)AlN [Tsipas textit{et al}., Appl. Phys. Lett. textbf{103}, 251605 (2013)], we investigate structural, electronic, and optical properties of vertically stacked $h$-AlN and Mg(OH)$_{2}$, through textit{ab initio} density-functional theory (DFT), many-body quasi-particle calculations within the GW approximation, and the Bethe-Salpeter equation (BSE). It is obtained that the bilayer heterostructure prefers the $AB^{prime}$ stacking having direct band gap at the $Gamma$ with Type-II band alignment in which the valance band maximum and conduction band minimum originate from different layer. Regarding the optical properties, the imaginary part of the dielectric function of the individual layers and hetero-bilayer are investigated. The hetero-bilayer possesses excitonic peaks which appear only after the construction of the hetero-bilayer. The lowest three exciton peaks are detailedly analyzed by means of band decomposed charge density and the oscillator strength. Furthermore, the wave function calculation shows that the first peak of the hetero-bilayer originates from spatially indirect exciton where the electron and hole localized at $h$-AlN and Mg(OH)$_{2}$, respectively, which is important for the light harvesting applications.
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