Anisotropy of the Optical Properties of Pentacene:Black Phosphorus Interfaces

Abstract

Black phosphorus (BP) is a layered material with anisotropic properties. We study interfaces formed by a pentacene monolayer adsorbed on monolayer BP, a prototypical system for BP surface passivation. We place the pentacene monolayer along the zigzag and armchair directions of the BP substrate, respectively, to examine the anisotropy of the heterogeneous interfaces. We perform first-principles $GW$ plus Bethe-Salpeter equation ($GW$-BSE) calculations to determine the quasiparticle and optical properties. To quantitatively analyze the anisotropy of the optical properties, we develop a general computational scheme to decompose the interface excitons into different contributions. We find a distinct charge-transfer exciton formed when the monolayer pentacene is placed along the armchair direction, and discuss how the anisotropy of each component is modulated by the interface. Our results shine a light on the understanding of the BP surface passivation via molecular adsorption and provide a benchmark for future experimental and computational studies.

19 pages, 4 figures

References in corpus (19)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Two-Dimensional Material Nanophotonics
• Effective Passivation of Exfoliated Black Phosphorus Transistors against Ambient Degradation
• The Renaissance of Black Phosphorus
• Broadband Linear-Dichroic Photodetector in a Black Phosphorus Vertical p-n Junction
• Environmental instability of few-layer black phosphorus
• Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Tunable optical properties of multilayers black phosphorus thin films
• Plasmons and screening in monolayer and multilayer black phosphorus
• Accessing the transport properties of pristine few-layer black phosphorus by van der Waals passivation in inert atmosphere
• Electrical characterization of fully encapsulated ultra thin black phosphorus-based heterostructures with graphene contacts
• Truncation of Periodic Image Interactions for Confined Systems
• Ab initio study of electron-phonon interaction in phosphorene
• Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
• Electrons and holes in phosphorene
• First-Principles Approach for Energy Level Alignment at Aqueous Semiconductor Interfaces
• Quasiparticle Electronic Structure of Two-Dimensional Heterotriangulene-Based Covalent Organic Frameworks Adsorbed on Au(111)