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Frank, T. ; Derian, R. ; Tokár, K. ; Mitas, L. ; Fabian, J. ; Štich, I.

Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene

Frank, T., Derian, R., Tokár, K., Mitas, L., Fabian, J. und Štich, I. (2019) Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene. Physical Review X 9 (1), 011018-1.

Veröffentlichungsdatum dieses Volltextes: 06 Feb 2019 10:27
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.38305


Zusammenfassung

The quantum Monte Carlo (QMC) method is applied to obtain the fundamental (quasiparticle) electronic band gap Delta(f) of a semiconducting two-dimensional phosphorene whose optical and electronic properties fill the void between graphene and 2D transition-metal dichalcogenides. Similarly to other 2D materials, the electronic structure of phosphorene is strongly influenced by reduced screening, ...

The quantum Monte Carlo (QMC) method is applied to obtain the fundamental (quasiparticle) electronic band gap Delta(f) of a semiconducting two-dimensional phosphorene whose optical and electronic properties fill the void between graphene and 2D transition-metal dichalcogenides. Similarly to other 2D materials, the electronic structure of phosphorene is strongly influenced by reduced screening, making it challenging to obtain reliable predictions by single-particle density-functional methods. Advanced GW techniques, which include many-body effects as perturbative corrections, are hardly consistent with each other, predicting the band gap of phosphorene with a spread of almost 1 eV, from 1.6 to 2.4 eV. Our QMC results, from infinite periodic superlattices as well as from finite clusters, predict Delta(f) to be about 2.4 eV, indicating that available GW results are systematically underestimating the gap. Using the recently uncovered universal scaling between the exciton binding energy and Delta(f), we predict the optical gap of about 1.7 eV that can be directly related to measurements even on encapsulated samples due to its robustness against dielectric environment. The QMC gaps are indeed consistent with recent experiments based on optical absorption and photoluminescence excitation spectroscopy. We also predict the cohesion of phosphorene to be only slightly smaller than that of the bulk crystal. Our investigations not only benchmark GW methods and experiments, but also open the field of 2D electronic structure to computationally intensive but highly predictive QMC methods which include many-body effects such as electronic correlations and van der Waals interactions explicitly.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review X
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:9
Nummer des Zeitschriftenheftes oder des Kapitels:1
Seitenbereich:011018-1
Datum30 Januar 2019
InstitutionenPhysik > Institut für Theoretische Physik > Lehrstuhl Professor Richter > Arbeitsgruppe Jaroslav Fabian
Identifikationsnummer
WertTyp
10.1103/PhysRevX.9.011018DOI
Stichwörter / KeywordsBLACK PHOSPHORUS; ENERGY; EXCITONS;
Dewey-Dezimal-Klassifikation500 Naturwissenschaften und Mathematik > 530 Physik
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-383055
Dokumenten-ID38305

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