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 A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

2015 ◽  
Vol 113 (17-18) ◽  
pp. 2842-2854 ◽  
Author(s):  
Arindam Bankura ◽  
Biswajit Santra ◽  
Robert A. DiStasio ◽  
Charles W. Swartz ◽  
Michael L. Klein ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Systematic Study ◽  
Density Functional ◽  
Van Der Waals ◽  
Chloride Ion ◽  
Ion Solvation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional

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 Elucidating the fundamental forces in protein crystal formation: the case of crambin

2016 ◽  
Vol 7 (2) ◽  
pp. 1496-1507 ◽  
Author(s):  
Massimo Delle Piane ◽  
Marta Corno ◽  
Roberto Orlando ◽  
Roberto Dovesi ◽  
Piero Ugliengo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Protein Crystal ◽  
Test Case ◽  
Crystal Formation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Fundamental Forces ◽  
Hybrid Density Functional

This study demonstrates the feasibility of periodic all-electron hybrid density functional theory calculations in the description of protein crystals, using crambin as a test case.

Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode

2017 ◽  
Vol 19 (31) ◽  
pp. 20684-20690 ◽  
Author(s):  
Taylor R. Juran ◽  
Manuel Smeu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Chevrel Phase ◽  
Hybrid Density Functional

Hybrid density functional theory calculations are used to predict the voltage for Ca, Mg, and Al ion batteries using the Chevrel phase Mo6S8 as cathodes.

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