First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers

2018 ◽  
Vol 20 (10) ◽  
pp. 6800-6804 ◽  
Author(s):  
Na Liu ◽  
ChiYung Yam
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
First Principles ◽  
Perovskite Solar Cell ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
Recombination Centers

Based on first-principles calculations, the intrinsic defects in FAPbI3 are investigated systematically. It is found that antisites FAI and IFA create deep levels in the band gap which can act as recombination centers.

First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms

RSC Advances ◽  
2016 ◽  
Vol 6 (98) ◽  
pp. 95846-95854 ◽  
Author(s):  
Wencheng Tang ◽  
Minglei Sun ◽  
Qingqiang Ren ◽  
Yajun Zhang ◽  
Sake Wang ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Halogen Atoms ◽  
First Principles Study ◽  
Direct Band

Using first principles calculations, we predicted that a direct-band-gap between 0.98 and 2.13 eV can be obtained in silicene by symmetrically and asymmetrically (Janus) functionalisation with halogen atoms and applying elastic tensile strain.

First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers

2015 ◽  
Vol 137 (32) ◽  
pp. 10048-10051 ◽  
Author(s):  
Jun Haruyama ◽  
Keitaro Sodeyama ◽  
Liyuan Han ◽  
Yoshitaka Tateyama
Keyword(s):  
Solar Cell ◽  
First Principles ◽  
Perovskite Solar Cell ◽  
Ion Diffusion ◽  
First Principles Study

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

scholarly journals Intrinsic Defects in LiMn2O4: First-Principles Calculations

ACS Omega ◽  
2021 ◽  
Author(s):  
Xu Li ◽  
Jianchuan Wang ◽  
Shiwei Zhang ◽  
Lixian Sun ◽  
Weibin Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects
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