Thermoelectric properties of n and p-type cubic and tetragonal XTiO3 (X = Ba,Pb): A density functional theory study

2017 ◽  
Vol 526 ◽  
pp. 122-126 ◽  
Author(s):  
Gul Rahman ◽  
Altaf Ur Rahman
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
P Type

scholarly journals Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study

2016 ◽  
Vol 18 (37) ◽  
pp. 25786-25790 ◽  
Author(s):  
Zewen Xiao ◽  
Weiwei Meng ◽  
Jianbo Wang ◽  
Yanfa Yan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Shallow Defect ◽  
P Type

To optimize the photovoltaic performance, the 2D (CH3NH3)2Pb(SCN)2I2 perovskite absorber layers should be synthesized under Pb-poor and I-rich conditions so that the dominant defects are VPb, which create shallow defect transition levels and making the absorber layers intrinsically p-type.

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