First-Principles Study of Molecular Adsorption on Lead Iodide Perovskite Surface: A Case Study of Halogen Bond Passivation for Solar Cell Application

2016 ◽  
Vol 120 (41) ◽  
pp. 23536-23541 ◽  
Author(s):  
Lei Zhang ◽  
Xiaogang Liu ◽  
Jing Su ◽  
Jingfa Li
Keyword(s):  
Solar Cell ◽  
First Principles ◽  
Halogen Bond ◽  
Molecular Adsorption ◽  
Lead Iodide ◽  
Solar Cell Application ◽  
First Principles Study

scholarly journals First principles characterisation of bio–nano interface

2021 ◽  
Author(s):  
Ian Rouse ◽  
David Power ◽  
Erik G. Brandt ◽  
Matthew Schneemilch ◽  
Konstantinos Kotsis ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
First Principles ◽  
Computational Approach ◽  
Titania Nanoparticles ◽  
Coarse Grained ◽  
First Principles Study

We present a multiscale computational approach for the first-principles study of bio-nano interactions. Using titanium dioxide as a case study, we evaluate the affinity of titania nanoparticles to water and biomolecules through atomistic and coarse-grained techniques.

A low cost and nontoxic absorber for intermediate band solar cell based on P-doped Cu2SiS3: A first-principles study

2021 ◽  
Vol 718 ◽  
pp. 138473
Author(s):  
Yang Xue ◽  
Lijie Ding ◽  
Wentong Zhou ◽  
Wei Kuang ◽  
Hua Ning ◽  
...  
Keyword(s):  
Solar Cell ◽  
First Principles ◽  
Low Cost ◽  
Intermediate Band ◽  
Intermediate Band Solar Cell ◽  
First Principles Study
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