{"title":"Functionalized hexagonal boron nitride bilayers: Desirable electro-optical properties for optoelectronic applications","authors":"Huabing Shu","doi":"10.1039/d4cp01846j","DOIUrl":null,"url":null,"abstract":"Performing the PBE+G0W0+BSE calculations, structural, electronic, and optical properties of functionalized hexagonal boron nitride (h-BN) bilayer are explored deeply. Hydrogenation/hydrofluorination/fluorination can cause the planar h-BN bilayer to form a novel diamane-like monolayer by the interfacial sp3 atom bonding. These functionalized h-BN bilayers are estimated to be stable dynamically by their phonon dispersions. The functionalization on h-BN bilayer can induce its electronic nature to be transformed from an indirect wide-gap insulator to direct narrow-gap semiconductor, being desirable for its application in optoelectronics. In particular, hydrogenated and hydrofluorinated h-BN bilayers have strong absorbance coefficients for the near-infrared and visible part of the incident sunlight (larger than 105 cm-1). More interestingly, the binding energy of observed first bright exciton can achieve a value beyond 1 eV, which can effectively reduce the recombination of photogenerated electron-hole pairs. These results are potentially important for extending the applications of the h-BN bilayer in optoelectronic devices.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp01846j","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Performing the PBE+G0W0+BSE calculations, structural, electronic, and optical properties of functionalized hexagonal boron nitride (h-BN) bilayer are explored deeply. Hydrogenation/hydrofluorination/fluorination can cause the planar h-BN bilayer to form a novel diamane-like monolayer by the interfacial sp3 atom bonding. These functionalized h-BN bilayers are estimated to be stable dynamically by their phonon dispersions. The functionalization on h-BN bilayer can induce its electronic nature to be transformed from an indirect wide-gap insulator to direct narrow-gap semiconductor, being desirable for its application in optoelectronics. In particular, hydrogenated and hydrofluorinated h-BN bilayers have strong absorbance coefficients for the near-infrared and visible part of the incident sunlight (larger than 105 cm-1). More interestingly, the binding energy of observed first bright exciton can achieve a value beyond 1 eV, which can effectively reduce the recombination of photogenerated electron-hole pairs. These results are potentially important for extending the applications of the h-BN bilayer in optoelectronic devices.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.