scholarly journals Band alignment of the hybrid halide perovskites CH3NH3PbCl3, CH3NH3PbBr3and CH3NH3PbI3

2015 ◽  
Vol 2 (2) ◽  
pp. 228-231 ◽  
Author(s):  
Keith T. Butler ◽  
Jarvist M. Frost ◽  
Aron Walsh
Keyword(s):  
Electronic Structure ◽  
Valence Band ◽  
Band Alignment ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Halide Perovskites

Valence band energies of three organic–inorganic perovskites are compared from electronic structure theory.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations
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