Estimation of the single-particle band gap and exciton binding energy in two dimensional insulators: a modified G0W0-BSE method approach

Znanstveni rad - Izvorni znanstveni rad

• Autor: Zoran Rukelj
• Autor: Vito Despoja
• Autorova ustanova: Sveučilište u Zagrebu; Prirodoslovno-matematički fakultet; (Fizički odsjek)
• Znanstveno / umjetničko područje, polje i grana: PRIRODNE ZNANOSTI; Fizika

Sažetak (engleski)

In this paper we present an alternative G0W0-BSE procedure, suitable for calculation of the quasi-particle and optical properties in 2D semiconductors. The method completely excludes the spurious Coulomb interaction with 2D crystal replicas. The calculated band gap energies of hexagonal boron nitride (hBN), MoS2 and MoTe2 monolayers are in good agreement with other theoretical results. The 2D Bethe–Salpeter equation is derived and reduced to a 2D-hydrogen Schrödinger equation in which enter the G0W0 band gap, DFT effective masses, and RPA screened Coulomb interaction. This formulation is applied to the problems of determining exciton binding energies and estimating the quasiparticle band gap in hBN, as well as in some transition-metal dichalcogenides. A semiclassical procedure is used in the limit of high polarizability λ in order to obtain the analytical expression for exciton binding energies.

• Jezik: engleski
• Vrsta publikacije: Znanstveni rad - Izvorni znanstveni rad
• Status objave: Objavljen
• Vrsta recenzije: Recenziran - međunarodna recenzija
• Verzija publikacije: Objavljena verzija rada (izdavačev PDF)
• Naslov časopisa: New Journal of Physics
• Brojčani podaci: vol. 22, br. 6, 063052
• e-ISSN: 1367-2630
• DOI: https://doi.org/10.1088/1367-2630/ab91ff
• URN:NBN: urn:nbn:hr:217:730181
• Datum objave publikacije: 2020-06-25
• URL dokumenta: https://iopscience.iop.org/article/10.1088/1367-2630/ab91ff
• Vrsta resursa: Tekst
• Prava pristupa: Otvoreni pristup
• Javna napomena: © 2020 The Author(s). Published by IOP Publishing Ltd on behalf of the Institute of Physics and Deutsche Physikalische Gesellschaft. Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. Received 12 February 2020. Revised 30 April 2020. Accepted for publication 11 May 2020. Published 24 June 2020.
• Datum i vrijeme pohrane: 2020-09-18 14:27:24