Tunable electronic and optical properties in buckling a non-lamellar B3S monolayer

We propose a novel polymorph of a hexagonal B3S monolayer by combing structure swarm intelligence and first-principles calculations. Phonon spectrum analysis and ab initio molecular dynamics simulation indicate that the new structure is dynamically and thermally stable. Furthermore, the structure is...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-09, Vol.23 (34), p.18669-18677
Main Authors: Lu, Shaohua, Cai, Yiyuan, Hu, Xiaojun
Format: Article
Language:English
Subjects:
Absorption
Carrier mobility
Dynamic structural analysis
First principles
Fluorination
Modulus of elasticity
Molecular dynamics
Monolayers
Near infrared radiation
Optical properties
Oxidation
Spectrum analysis
Storage capacity
Surface chemistry
Swarm intelligence
Thermal stability
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:We propose a novel polymorph of a hexagonal B3S monolayer by combing structure swarm intelligence and first-principles calculations. Phonon spectrum analysis and ab initio molecular dynamics simulation indicate that the new structure is dynamically and thermally stable. Furthermore, the structure is mechanically stable and has a satisfactory elastic modulus. Our results show that the B3S monolayer is a semiconductor with strong visible-light optical absorption. More importantly, the electronic properties of the structure are tunable via surface functionalization. For example, hydrogenation or fluorination could transform the monolayer from the semiconducting to metallic state. On the other hand, surface oxidation could significantly enhance both carrier mobility and near-infrared optical absorption. Furthermore, we also discovered that the monolayer possesses satisfactory storage capacity for H2.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp02286e