scholarly journals DFT screening of metallic single-replacements for lead-free perovskites with intrinsic photovoltaic functionalities

RSC Advances ◽  
2020 ◽  
Vol 10 (40) ◽  
pp. 23743-23748
Author(s):  
Clark Zhang ◽  
Xuan Luo
Keyword(s):  
Transition Metal ◽  
Dft Calculations ◽  
Band Gap ◽  
Lead Free ◽  
Low Band Gap

DFT calculations revealed MAZnCl3 as a suitable replacement of MAPbI3, and revealed new low band-gap transition metal perovskites

scholarly journals Designing intrinsically photostable low band gap polymers: a smart tool combining EPR spectroscopy and DFT calculations

2016 ◽  
Vol 4 (40) ◽  
pp. 15647-15654 ◽  
Author(s):  
Hugo Santos Silva ◽  
Isabel Fraga Domínguez ◽  
Anthony Perthué ◽  
Paul D. Topham ◽  
Pierre-Olivier Bussière ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Band Gap ◽  
Efficient Method ◽  
Epr Spectroscopy ◽  
Chemical Structure ◽  
Light Exposure ◽  
Low Band Gap ◽  
Complex Chemical ◽  
Low Band Gap Polymers ◽  
Weak Points

A rapid and efficient method to identify the weak points of the complex chemical structure of low band gap (LBG) polymers when submitted to light exposure is reported.

Band gap narrowing and magnetic properties of transition‐metal‐doped Ba 0.85 Ca 0.15 Ti 0.9 Zr 0.1 O 3 lead‐free ceramics

2019 ◽  
Vol 103 (4) ◽  
pp. 2491-2498 ◽  
Author(s):  
Yuemin Zhang ◽  
Hongmei Deng ◽  
Shufang Si ◽  
Tiantian Wang ◽  
Dongliang Zheng ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Band Gap ◽  
Lead Free ◽  
Lead Free Ceramics ◽  
Metal Doped ◽  
Band Gap Narrowing

Frontispiece: (CH 3 NH 3 )AuX 4 ⋅H 2 O (X=Cl, Br) and (CH 3 NH 3 )AuCl 4 : Low‐Band Gap Lead‐Free Layered Gold Halide Perovskite Materials

2019 ◽  
Vol 25 (42) ◽  
Author(s):  
Chris Worley ◽  
Aymen Yangui ◽  
Rachel Roccanova ◽  
Mao‐Hua Du ◽  
Bayrammurad Saparov
Keyword(s):  
Band Gap ◽  
Lead Free ◽  
Low Band Gap ◽  
Perovskite Materials ◽  
Halide Perovskite

scholarly journals (CH 3 NH 3 )AuX 4 ⋅H 2 O (X=Cl, Br) and (CH 3 NH 3 )AuCl 4 : Low‐Band Gap Lead‐Free Layered Gold Halide Perovskite Materials

2019 ◽  
Vol 25 (42) ◽  
pp. 9875-9884 ◽  
Author(s):  
Chris Worley ◽  
Aymen Yangui ◽  
Rachel Roccanova ◽  
Mao‐Hua Du ◽  
Bayrammurad Saparov
Keyword(s):  
Band Gap ◽  
Lead Free ◽  
Low Band Gap ◽  
Perovskite Materials ◽  
Halide Perovskite

Low band gap-conjugated polymer derivatives

2005 ◽  
Vol 155 (3) ◽  
pp. 618-622 ◽  
Author(s):  
Chun-Guey Wu ◽  
Chnug-Wei Hsieh ◽  
Ding-Chou Chen ◽  
Shinn-Jen Chang ◽  
Kuo-Yu Chen
Keyword(s):  
Band Gap ◽  
Conjugated Polymer ◽  
Low Band Gap

Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations

2021 ◽  
Vol 33 (2) ◽  
pp. 782-798
Author(s):  
Byung Do Lee ◽  
Woon Bae Park ◽  
Jin-Woong Lee ◽  
Minseuk Kim ◽  
Myoungho Pyo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Lead Free

scholarly journals Mechanistic Study on the Reaction of pinB-BMes2 with Alkynes Based on Experimental Investigation and DFT Calculations: Gradual Change of Mechanism Depending on the Substituent

2021 ◽  
Author(s):  
Linlin Wu ◽  
Chiemi Kojima ◽  
Ka Ho Lee ◽  
Shogo Morisako ◽  
Zhenyang Lin ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Transition Metal ◽  
Dft Calculations ◽  
Kinetic Analysis ◽  
Reaction Rate ◽  
Mechanistic Study ◽  
Isomer Ratio ◽  
Gradual Change ◽  
Isomeric Mixture ◽  
Metal Free

Transition-metal free direct and base-catalyzed 1,2-diborations of arylacetylenes using pinB-BMes2 provided syn/anti-isomeric mixture of diborylalkenes. The kinetic analysis showed that the reaction rate and isomer ratio were affected by reaction...

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