Trends in the Preparation and Passivation Techniques of Black Phosphorus Nanostructures for Optoelectronics Applications: A Review

Du, Kaixiang; Lv, Quanjiang; Liang, Zhiping; Liu, Guiwu; Hussain, Shahid; Liu, Junlin; Qiao, Guanjun

doi:10.1021/acsanm.2c05549

Cited by 7 publications

(1 citation statement)

References 256 publications

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“…Since 2014, when it was first proposed as a channel material for field-effect transistor (FET) applications by Li et al, black phosphorus (BP) has captured the attention of the two-dimensional (2D) semiconductor materials community. − Arranged in a puckered honeycomb lattice (orthorhombic, space group Cmca ), phosphorus atoms introduce in-plane anisotropy across electrical, optical, thermal, and mechanical characteristics. This distinctive profile positions BP not only as a promising material for FET applications , but also for a myriad of electronic and photonic applications. − However, due to its nature as multilayers weakly interacting through van der Waals (vdW) forcessimilar to graphene and achievable through mechanical exfoliation of bulk materialthe computational design of bandgap and excitonic properties, achieved by controlling the layer number, necessitates a precise description of interlayer interactions.…”

Section: Introductionmentioning

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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