Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods

Dubecký, Matúš; Karlický, František; Minárik, Stanislav; Mitas, Lubos

doi:10.1063/5.0030952

Title: Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods

Journal Article · Sat Nov 14 00:00:00 EST 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0030952· OSTI ID:1851609

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Univ. of Ostrava, Ostrava (Czech Republic). Faculty of Science. Dept. of Physics; Slovak Univ. of Technology in Bratislava, Trnava (Slovakia). Faculty of Materials Science and Technology in Trnava. ATRI
Univ. of Ostrava, Ostrava (Czech Republic). Faculty of Science. Dept. of Physics
Slovak Univ. of Technology in Bratislava, Trnava (Slovakia). Faculty of Materials Science and Technology in Trnava. ATRI
North Carolina State Univ., Raleigh, NC (United States). Dept. of Physics and CHiPS

Fluorographene (FG) is a promising graphene-derived material with a large bandgap. Currently existing predictions of its fundamental gap (Δf) and optical gap (Δopt) significantly vary when compared with experiment. We provide here an ultimate benchmark of Δf for FG by many-body GW and fixed-node diffusion Monte Carlo (FNDMC) methods. Both approaches independently arrive at Δf ≈ 7.1 ± 0.1 eV. In addition, the Bethe–Salpeter equation enabled us to determine the first exciton binding energy, Eb = 1.92 eV. We also point to the possible misinterpretation problem of the results obtained for gaps of solids by FNDMC with single-reference trial wave functions of Bloch orbitals. We argue why instead of Δopt, in the thermodynamic limit, such an approach results in energy differences that rather correspond to Δf, and we also outline conditions when this case actually applies.

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Research Organization:: North Carolina State University, Raleigh, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; Czech Science Foundation; Slovak Research and Development Agency; European Regional Development Fund; USDOE

Grant/Contract Number:: SC0012314; 18-25128S; 18-24321Y; APVV-18-0161; ITMS2014+:313011W085; de-sc0012314

OSTI ID:: 1851609

Alternate ID(s):: OSTI ID: 1712504

Journal Information:: Journal of Chemical Physics, Vol. 153, Issue 18; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods

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