title: Strain-engineering of band gaps in piezoelectric boron nitride nanoribbons.
abstract: Two-dimensional atomic sheets such as graphene and boron nitride monolayers represent a new class of nanostructured materials for a variety of applications. However, the intrinsic electronic structure of graphene and h-BN atomic sheets limits their direct application in electronic devices. By first-principles density functional theory calculations we demonstrate that band gap of zigzag BN nanoribbons can be significantly tuned under uniaxial tensile strain. The unexpected sensitivity of band gap results from reduced orbital hybridization upon elastic strain. Furthermore, sizable dipole moment and piezoelectric effect are found in these ribbons owing to structural asymmetry and hydrogen passivation. This will offer new opportunities to optimize two-dimensional nanoribbons for applications such as electronic, piezoelectric, photovoltaic, and opto-electronic devices.
authors.affiliation: College of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China.
authors.forename: Jingshan
authors.initials: J
authors.lastname: Qi
authors.forename: Xiaofeng
authors.initials: X
authors.lastname: Qian
authors.forename: Liang
authors.initials: L
authors.lastname: Qi
authors.forename: Ji
authors.initials: J
authors.lastname: Feng
authors.forename: Daning
authors.initials: D
authors.lastname: Shi
authors.forename: Ju
authors.initials: J
authors.lastname: Li
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D055119:Elastic Modulus; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013314:Stress, Mechanical; D013499:Surface Properties
chemical_list: D001896:Boron Compounds; D046911:Macromolecular Substances; C017282:boron nitride