scholarly journals van der Waals heterostructures based on allotropes of phosphorene and MoSe2

2017 ◽  
Vol 19 (33) ◽  
pp. 22023-22032 ◽  
Author(s):  
Sumandeep Kaur ◽  
Ashok Kumar ◽  
Sunita Srivastava ◽  
K. Tankeshwar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Functional Theory

The van der Waals heterostructures of allotropes of phosphorene (α- and β-P) with MoSe2 (H-, T-, ZT- and SO-MoSe2) are investigated in the framework of state-of-the-art density functional theory.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

scholarly journals Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 42-52
Author(s):  
M. Munawar ◽  
M. Idrees ◽  
Iftikhar Ahmad ◽  
H. U. Din ◽  
B. Amin
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Electronic Band Structure ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Heterostructures ◽  
Electronic Band ◽  
Functional Theory

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

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.

Time-Dependent Density Functional Theory Calculation of Van der Waals Coefficient of Metal Clusters

2009 ◽  
Author(s):  
Arup Banerjee ◽  
Manoj K. Harbola ◽  
Aparna Chakrabarti ◽  
Tapan K. Ghanty ◽  
George Maroulis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Clusters ◽  
Density Functional Theory Calculation ◽  
Van Der Waals ◽  
Time Dependent ◽  
Functional Theory ◽  
Theory Calculation ◽  
Dependent Density
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