Eliminating edge electronic and phonon states of phosphorene nanoribbon by unique edge reconstruction

Abstract

Edge termination plays a vital role in determining the properties of 2D materials. By performing compelling ab initio simulations, a lowest-energy U-edge [ZZ(U)] reconstruction is revealed in the bilayer phosphorene. Such reconstruction reduces 60% edge energy compared with the pristine one and occurs almost without energy barrier, implying it should be the dominating edge in reality. The electronic band structure of phosphorene nanoribbon with such reconstruction resembles that of intrinsic 2D layer, exhibiting nearly edgeless band characteristics. Although ZZ(U) changes the topology of phosphorene nanoribbon (PNR), simulated TEM, STEM and STM images indicates it is very hard to be identified. One possible identify method is IR/Raman analyses because ZZ(U) edge alters vibrational modes dramatically. Beyond, it also increases the thermal conductivity of PNR 1.4 and 2.3 times than the pristine and Klein edges.

References in corpus (18)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Energy Gaps in Graphene Nanoribbons
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• The Renaissance of Black Phosphorus
• Self-passivating edge reconstructions of graphene
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Phosphorene nanoribbons, nanotubes and van der Waals multilayers
• BN white graphene with `colorful' edges--the energies and morphology
• Force and heat current formulas for many-body potentials in molecular dynamics simulation with applications to thermal conductivity calculations
• Evidence for Graphene Edges Beyond Zigzag and Armchair
• Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study
• Stability of edge states and edge magnetism in graphene nanoribbons
• Graphene edge from A to Z - and the origins of nanotube chirality
• Hydrogenated Graphene Nanoribbons for Spintronics
• The Critical Role of Substrate in Stabilizing Phosphorene Nanoflake: A Theoretical Exploration
• Phosphorene Edge Reconstruction by Self-Rolling
• Antiferromagnetism in hexagonal graphene structures: Rings vs dots