Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES

Margot, Florian; Lisi, Simone; Cucchi, Irène; Cappelli, Edoardo; Hunter, Andrew; Gutiérrez-Lezama, Ignacio; Ma, Kougen; Rohr, Fabian von; Berthod, Christophe; Petocchi, Francesco; Poncé, Samuel; Marzari, Nicola; Gibertini, Marco; Tamai, Anna; Morpurgo, Alberto F.; Baumberger, F.

doi:10.1021/acs.nanolett.3c01226

Cited by 5 publications

(1 citation statement)

References 56 publications

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“…The bandgap is approximately located at the Γ-point, indicating a very flat band dispersion along the Γ → X (zigzag) direction. This suggests that charge carriers are confined in the effective 1D environment along the armchair direction (Γ → Y) …”

Section: Resultsmentioning

confidence: 99%

Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach

Guedes-Sobrinho,

Caldeira Rêgo,

Da Silva

et al. 2024

J. Phys. Chem. C

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Black phosphorus serves as an exemplary stacked bidimensional semiconductor, exhibiting anisotropic features in electronic and optical properties that demand special attention in theoretical investigations. Herein, we employed a series of computational protocols, starting with first-principles approaches (particularly density functional theory�DFT), combined with the solution of the Bethe−Salpeter equation within the tight-binding method to explore the structural stability and optoelectronic properties (bandgap, exciton binding energies, and optical absorption) of black phosphorus (P n ) across layers ranging from n = 1 to 6 and bulk. In our DFT investigations, we observed that empirical and semiempirical van der Waals models, contributing a dispersion energy component, revealed a myriad of differences and similarities in properties, such as interlayer nonbonded interactions. Notably, the many-body dispersion correction exhibited superior performance in connecting layered systems with the bulk. The magnitude of dispersion energies correlated with the stability during the aggregation process P (n−1) + P 1 → P n . Additionally, the bandgap, properly corrected through relativistic quasi-particle calculations, narrowed due to enhanced interlayer wave function overlap, a result of the dispersion energies promoting the shortening of interlayer distances. Subsequently, we utilized the band structure relativistically corrected as a starting point to obtain the Hamiltonian, achieved through the generation of maximally localized Wannier functions. This facilitated a screening of the electron−hole (e−h) pairwise interaction Coulomb potential, specifically the exciton binding energy. We identified an indirect impact of the dispersion energies on excitonic properties, which were effectively described by the Rytova−Keldysh model for the e−h Coulomb potential, aligning well with photoluminescence experiments.

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Section: Resultsmentioning

confidence: 99%

Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach

Guedes-Sobrinho,

Caldeira Rêgo,

Da Silva

et al. 2024

J. Phys. Chem. C

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Black phosphorus: The rise of phosphorene in 2D materials applications

Mishra,

Sarkar,

Chianella

et al. 2024

Next Materials

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Manipulating the symmetry of photon-dressed electronic states

Bao,

Schüler,

Xiao

et al. 2024

Nat Commun

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Strong light-matter interaction provides opportunities for tailoring the physical properties of quantum materials on the ultrafast timescale by forming photon-dressed electronic states, i.e., Floquet-Bloch states. While the light field can in principle imprint its symmetry properties onto the photon-dressed electronic states, so far, how to experimentally detect and further engineer the symmetry of photon-dressed electronic states remains elusive. Here by utilizing time- and angle-resolved photoemission spectroscopy (TrARPES) with polarization-dependent study, we directly visualize the parity symmetry of Floquet-Bloch states in black phosphorus. The photon-dressed sideband exhibits opposite photoemission intensity to the valence band at the Γ point, suggesting a switch of the parity induced by the light field. Moreover, a “hot spot” with strong intensity confined near Γ is observed, indicating a momentum-dependent modulation beyond the parity switch. Combining with theoretical calculations, we reveal the light-induced engineering of the wave function of the Floquet-Bloch states as a result of the hybridization between the conduction and valence bands with opposite parities, and show that the “hot spot” is intrinsically dictated by the symmetry properties of black phosphorus. Our work suggests TrARPES as a direct probe for the parity of the photon-dressed electronic states with energy- and momentum-resolved information, providing an example for engineering the wave function and symmetry of such photon-dressed electronic states via Floquet engineering.

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Electronic Structure of Few-Layer Black Phosphorus from μ-ARPES

Cited by 5 publications

References 56 publications

Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach

Theoretical Exploration of Structural and Excitonic Properties in Black Phosphorus: From First-Principles to a Semi-Empirical Approach

Black phosphorus: The rise of phosphorene in 2D materials applications

Manipulating the symmetry of photon-dressed electronic states

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