Properties of Lead-Free Hybrid Organic-Inorganic Halide Perovskite CH3NH3BX3 Using Density Functional Theory

2017 ◽  
Vol 4 (4) ◽  
pp. 5154-5160 ◽  
Author(s):  
N. Suhaili ◽  
M.F.M. Taib ◽  
M.K. Yaakob ◽  
O.H. Hassan ◽  
M.Z.A. Yahya
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lead Free ◽  
Functional Theory ◽  
Halide Perovskite

Understanding the A and B-site engineered Lead-Free Ba(1-x)CaxZryTi(1−y)O3 piezoceramics : A perspective from DFT

2021 ◽  
Author(s):  
S Premkumar ◽  
S Radhakrishnan ◽  
Vikas Laxman Mathe
Keyword(s):  
Density Functional Theory ◽  
Solid Solutions ◽  
Density Functional ◽  
Lead Free ◽  
Functional Theory

Density functional theory was used to investigate the structure and polarization of lead-free piezoelectric, Ba(1-x)CaxZryTi(1−y)O3, perovskite solid solutions namely BaTiO3 (BT), Ba(Zr0.125Ti0.875)O3 (BZT), (Ba0.875Ca0.125)TiO3 (BCT) and Ba0.875Ca0.125(Zr0.125Ti0.875)O3 (BCZT). Here we...

Combining theory and experiment in the design of a lead-free ((CH3NH3)2AgBiI6) double perovskite

2017 ◽  
Vol 41 (18) ◽  
pp. 9598-9601 ◽  
Author(s):  
Pengfei Cheng ◽  
Tao Wu ◽  
Yajuan Li ◽  
Lei Jiang ◽  
Weiqiao Deng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Double Perovskite ◽  
Lead Free ◽  
Functional Theory ◽  
Theory And Experiment

A lead-free double perovskite, (CH3NH3)2AgBiI6, which is rather stable, was investigated using a combination of experiment and density functional theory.

scholarly journals Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

2016 ◽  
Vol 4 (31) ◽  
pp. 12025-12029 ◽  
Author(s):  
Zeyu Deng ◽  
Fengxia Wei ◽  
Shijing Sun ◽  
Gregor Kieslich ◽  
Anthony K. Cheetham ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Experimental Approach ◽  
Lead Free ◽  
Double Perovskites ◽  
Functional Theory

Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI = K, Cu, Ag, Tl; X = Cl, Br, I) was performed and (MA)2TlBiBr6, isoelectronic with MAPbBr3, was synthesised and found to have a band gap of ∼2.0 eV.

Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

2015 ◽  
Vol 17 (45) ◽  
pp. 30417-30423 ◽  
Author(s):  
G. A. Nemnes ◽  
C. Goehry ◽  
T. L. Mitran ◽  
Adela Nicolaev ◽  
L. Ion ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Alignment ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Halide Perovskite

Rutile-TiO2/hybrid halide perovskite CH3NH3PbI3−xClx interfaces are investigated by ab initio density functional theory calculations.

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