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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

Article

Frank, T., Derian, R., Tokár, K., Mitas, L., Fabian, J. and 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.

DOI to cite this document: 10.5283/epub.38305


Abstract

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.



Involved Institutions


Details

Item typeArticle
Journal or Publication TitlePhysical Review X
PublisherAMER PHYSICAL SOC
Open Access TypeGold (with APC)
Place of PublicationCOLLEGE PK
Volume9
Number of Issue or Book Chapter1
Page Range011018-1
Date30 January 2019
Date of publication06 Feb 2019 10:27
InstitutionsPhysics > Institute of Theroretical Physics > Chair Professor Richter > Group Jaroslav Fabian
Identification Number
ValueType
10.1103/PhysRevX.9.011018DOI
KeywordsBLACK PHOSPHORUS; ENERGY; EXCITONS;
Dewey Decimal Classification500 Science > 530 Physics
StatusPublished
RefereedYes, this version has been refereed
Created at the University of RegensburgYes
URN of the UB Regensburgurn:nbn:de:bvb:355-epub-383055
Item ID38305

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