title: Single Layer Bismuth Iodide: Computational Exploration of Structural, Electrical, Mechanical and Optical Properties.
abstract: Layered graphitic materials exhibit new intriguing electronic structure and the search for new types of two-dimensional (2D) monolayer is of importance for the fabrication of next generation miniature electronic and optoelectronic devices. By means of density functional theory (DFT) computations, we investigated in detail the structural, electronic, mechanical and optical properties of the single-layer bismuth iodide (BiI3) nanosheet. Monolayer BiI3 is dynamically stable as confirmed by the computed phonon spectrum. The cleavage energy (Ecl) and interlayer coupling strength of bulk BiI3 are comparable to the experimental values of graphite, which indicates that the exfoliation of BiI3 is highly feasible. The obtained stress-strain curve shows that the BiI3 nanosheet is a brittle material with a breaking strain of 13%. The BiI3 monolayer has an indirect band gap of 1.57 eV with spin orbit coupling (SOC), indicating its potential application for solar cells. Furthermore, the band gap of BiI3 monolayer can be modulated by biaxial strain. Most interestingly, interfacing electrically active graphene with monolayer BiI3 nanosheet leads to enhanced light absorption compared to that in pure monolayer BiI3 nanosheet, highlighting its great potential applications in photonics and photovoltaic solar cells.
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), Gardens Point Campus, QLD 4001, Brisbane, Australia.
authors.forename: Fengxian
authors.initials: F
authors.lastname: Ma
authors.affiliation: Department of Physics and State Key Laboratory of Low-Dimensional Quantum Physics, Tsinghua University, Beijing 100084, People's Republic of China.
authors.forename: Mei
authors.initials: M
authors.lastname: Zhou
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), Gardens Point Campus, QLD 4001, Brisbane, Australia.
authors.forename: Yalong
authors.initials: Y
authors.lastname: Jiao
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), Gardens Point Campus, QLD 4001, Brisbane, Australia.
authors.forename: Guoping
authors.initials: G
authors.lastname: Gao
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), Gardens Point Campus, QLD 4001, Brisbane, Australia.
authors.forename: Yuantong
authors.initials: Y
authors.lastname: Gu
authors.affiliation: CSIRO Manufacturing, Virtual Nanoscience Lab, Parkville 3052 VIC, Australia.
authors.forename: Ante
authors.initials: A
authors.lastname: Bilic
authors.affiliation: Department of Chemistry, Institute for Functional Materials, University of Puerto Rico, San Juan, PR 00931, United States.
authors.forename: Zhongfang
authors.initials: Z
authors.lastname: Chen
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology (QUT), Gardens Point Campus, QLD 4001, Brisbane, Australia.
authors.forename: Aijun
authors.initials: A
authors.lastname: Du