Light-matter interactions in van der Waals photodiodes from first-principles
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2022-07-15
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Journal Article
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Abstract
Strong light-matter interactions in van der Waals heterostructures (vdWHs) made of twodimensional (2-D) transition metal dichalcogenides (TMDs) provide a fertile ground for optoelectronic applications. Of particular interest are photo-excited inter-layer electron-hole pairs, where electrons and holes are localized in different monolayers. Here, we present an ab initio quantum transport framework relying on maximally localized Wannier Functions and the Non-equilibrium Green’s Functions to explore light-matter interactions and charge transport in 2-D vdWHs from first-principles. Electron-photon scattering is accurately taken into account through dedicated self-energies. As testbed, the behavior of a MoSe2-WSe2 PIN photodiode is investigated under the influence of a monochromatic electromagnetic signal. Inter-layer electron-hole pair generations are observed even in the absence of phonon-assisted processes. The origin of this phenomenon is identified as the delocalization of one valence band state over both monolayers composing the vdWH.
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published
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106
Pages / Article No.
35306
Publisher
American Physical Society
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03925 - Luisier, Mathieu / Luisier, Mathieu
02636 - Institut für Integrierte Systeme / Integrated Systems Laboratory
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885893 - Investigation of carrier multiplication in van der Waals heterostructures for highly efficient solar cells (EC)
175479 - Ab-initio modeling of electro-thermal effects in 2-D materials: from single-layer to van der Waals heterostructure (ABIME) (SNF)
175479 - Ab-initio modeling of electro-thermal effects in 2-D materials: from single-layer to van der Waals heterostructure (ABIME) (SNF)