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- W3186404772 abstract "Group-III nitrides are established commercial semiconductors that were recently synthesized in 2D form. We apply first-principles calculations to determine the electronic properties of polar hydrogen-passivated monolayers and bilayers of BN, AlN, GaN, and InN. We find that hydrogen-passivated AlN, GaN, and InN monolayers are stable under standard conditions. Our results indicate that antialigned bilayer orientations, which cancel the polarization fields, yield wide band gaps by quantum confinement. However, the band gaps are narrower in bilayers with aligned polarizations, due to the strong quantum-confined Stark effect. Strongly bound interlayer excitons form in structures with aligned polarizations due to the spatial separation of electron and hole wave functions on different monolayers. Our results demonstrate that the stacking orientation acts as an additional degree of freedom to tune the band gap of polar 2D bilayers, as well as to control the direct or interlayer nature of excitons for optoelectronic and excitonic applications." @default.
- W3186404772 created "2021-08-02" @default.
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- W3186404772 date "2021-07-26" @default.
- W3186404772 modified "2023-10-14" @default.
- W3186404772 title "Effect of Stacking Orientation on the Electronic and Optical Properties of Polar 2D III-Nitride Bilayers" @default.
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- W3186404772 doi "https://doi.org/10.1021/acs.jpcc.1c04943" @default.
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