Optical Gaps and Excitonic Properties of 2D Materials by Hybrid Time-Dependent Density Functional Theory: Evidences for Monolayers and Prospects for van der Waals Heterostructures

2020 ◽  
Vol 16 (9) ◽  
pp. 5876-5883
Author(s):  
Tomi Ketolainen ◽  
Nikola Macháčová ◽  
František Karlický
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Materials ◽  
Van Der Waals ◽  
Time Dependent ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Excitonic Properties ◽  
Dependent Density

scholarly journals Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures

RSC Advances ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 5590-5600
Author(s):  
Sumandeep Kaur ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Van Der Waals ◽  
Time Dependent ◽  
Nonlinear Optical Response ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Dependent Density

The nonlinear optical properties of van der Waals bilayer heterostructures composed of graphene/h-BN and graphene/phosphorene nanoflakes are investigated using time-dependent density functional theory.

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