Work

Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride

Year: 2019

Type: article

Abstract: We propose that the carbon dimer defect CBCN in hexagonal boron nitride gives rise to the ubiquitous narrow luminescence band with a zero-phonon line of 4.08 eV (usually labeled the 4.1 eV band). Our first-principles calculations are based on hybrid density functionals that provide a reliable description of wide bandgap materials. The calculated zero-phonon line energy of 4.3 eV is close to the experimental value, and the deduced Huang-Rhys factor of S≈2.0, indicating modest electron-phonon coupling, falls within the experimental range. The optical transition occurs between two localized π-type defects states, with a very short radiative lifetime of 1.2 ns, in very good accord with experiments.

Source: Applied Physics Letters

DOI: 10.1063/1.5124153

Authors: M. Mackoit-Sinkevičienė, M. Maciaszek, C. G. Van de Walle, A. Alkauskas

Institutions: Center for Physical Sciences and Technology, Warsaw University of Technology, University of California, Santa Barbara, Kaunas University of Technology

Language: English

Topic: Boron and Carbon Nanomaterials Research

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Lietuvos Mokslo Taryba, Horizon 2020 Framework Programme

Awards: Materials Research Science and Engineering Center at UCSB, G7029981418, G8006883728