The Critical Role of Substrate in Stabilizing Phosphorene Nanoflake: A Theoretical Exploration
arXiv:1609.05640 · doi:10.1021/jacs.5b12472
Abstract
Phosphorene, a new two-dimensional (2D) semiconductor, has received much interest due to its robust direct band gap and high charge mobility. Currently, however, phosphorene can only be produced by mechanical or liquid exfoliation, and it is still a significant challenge to directly epitaxially grow phosphorene, which greatly hinders its mass production and, thus, applications. In epitaxial growth, the stability of nanoscale cluster or flake on a substrate is crucial. Here, we perform ab initio energy optimizations and molecular dynamics simulations to explore the critical role of substrate on the stability of a representative phosphorene flake. Our calculations show that the stability of the phosphorene nanoflake is strongly dependent on the interaction strength between the nanoflake and substrate. Specifically, the strong interaction (0.75 eV/P atom) with Cu(111) substrate breaks up the phosphorene nanoflake, while the weak interaction (0.063 eV/P atom) with h-BN substrate fails to stabilize its 2D structure. Remarkably, we find that a substrate with a moderate interaction (about 0.35 eV/P atom) is able to stabilize the 2D characteristics of the nanoflake on a realistic time scale. Our findings here provide useful guidelines for searching suitable substrates for the directly epitaxial growth of phosphorene.
References in corpus (16)
- The electronic properties of graphene
- Control and Characterization of Individual Grains and Grain Boundaries in Graphene Grown by Chemical Vapor Deposition
- The Renaissance of Black Phosphorus
- Strain-Engineering Anisotropic Electrical Conductance of Phosphorene and Few-Layer Black Phosphorus
- Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
- High quality sandwiched black phosphorus heterostructure and its quantum oscillations
- Electrical characterization of fully encapsulated ultra thin black phosphorus-based heterostructures with graphene contacts
- Electric Field Induced Topological Phase Transition in Two-Dimensional Few-layer Black Phosphorus
- Growth of large-area single- and bi-layer graphene by controlled carbon precipitation on polycrystalline Ni surfaces
- Graphene Nucleation on Transition Metal Surface: Structure Transformation and Role of the Metal Step Edge
- Gate Tunable Quantum Oscillations in Air-Stable and High Mobility Few-Layer Phosphorene Heterostructures
- In Situ Thermal Decomposition of Exfoliated Two-Dimensional Black Phosphorus
- Topological Protected Dirac Cones in Compressed Bulk Black Phosphorus
- Breaking of symmetry in graphene growth on metal substrates
- Magic Graphene Clusters Formation in the graphene CVD growth process on Ru and Rh
- Simulated scanning tunneling microscopy images of few-layer-phosphorus capped by graphene and hexagonal boron nitride monolayers