In recent years, the application of mechanical stress has become a widespread experimental method to tune the electronic and optical properties of two-dimensional (2D) materials. In this work, we investigate the impact of uniaxial tensile strain along zigzag and armchair directions on the excitonic properties of graphene-like C3N, a single-layer indirect-gap material with relevant mechanical and optical properties. To do that, we develop a tight-binding Bethe-Salpeter equation framework based on a Wannier-function description of the frontier bands of the system, and use it to compute both dark and bright excitons of C3N for different applied strain configurations. Then, we use this model approach to classify excitons of pristine and strained C3N according to the crystal symmetry and to explain the appearance of bright excitons with intense optical anisotropy in strained C3N, even at small strains. Finally, the effect of strain on the exciton dispersion at small center-of-mass momenta is discussed, with special focus on the implications for 2D linear-nonanalytic dispersions. © 2023 American Physical Society.

Effect of uniaxial strain on the excitonic properties of monolayer C3 N: A symmetry-based analysis

Zanfrognini Matteo
;
Spallanzani Nicola;Bonacci Miki;Molinari Elisa;Ruini Alice;Ferretti Andrea;Varsano Daniele
2023

Abstract

In recent years, the application of mechanical stress has become a widespread experimental method to tune the electronic and optical properties of two-dimensional (2D) materials. In this work, we investigate the impact of uniaxial tensile strain along zigzag and armchair directions on the excitonic properties of graphene-like C3N, a single-layer indirect-gap material with relevant mechanical and optical properties. To do that, we develop a tight-binding Bethe-Salpeter equation framework based on a Wannier-function description of the frontier bands of the system, and use it to compute both dark and bright excitons of C3N for different applied strain configurations. Then, we use this model approach to classify excitons of pristine and strained C3N according to the crystal symmetry and to explain the appearance of bright excitons with intense optical anisotropy in strained C3N, even at small strains. Finally, the effect of strain on the exciton dispersion at small center-of-mass momenta is discussed, with special focus on the implications for 2D linear-nonanalytic dispersions. © 2023 American Physical Society.
2023
Istituto Nanoscienze - NANO
Istituto Nanoscienze - NANO - Sede Secondaria Modena
Inglese
107
4
045430-1
045430-15
15
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.107.045430
Sì, ma tipo non specificato
Effect of uniaxial strain on the excitonic properties of monolayer C3 N: A symmetry-based analysis
Internazionale
8
info:eu-repo/semantics/article
262
Zanfrognini, Matteo; Spallanzani, Nicola; Bonacci, Miki; Molinari, Elisa; Ruini, Alice; Caldas Marilia, J; Ferretti, Andrea; Varsano, Daniele
01 Contributo su Rivista::01.01 Articolo in rivista
restricted
   MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design
   MaX
   European Commission
   Horizon 2020 Framework Programme
   824143

   Excitonic insulator in two-dimensional long-range interacting systems
   EXC-INS
   MUR
   PRIN2017
   2017BZPKSZ

   Centro Nazionale di Ricerca in High Performance Computing, Big Data and Quantum Computing
   ICSC
   European Union NextGenerationEU
   PNRR
   CN0000013 CUP B93C22000620006
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/455916
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