Stable hybrid organic–inorganic halide perovskites for photovoltaics from ab initio high-throughput calculations

2018 ◽  
Vol 6 (15) ◽  
pp. 6463-6475 ◽  
Author(s):  
Sabine Körbel ◽  
Miguel A. L. Marques ◽  
Silvana Botti
Keyword(s):  
Ab Initio ◽  
Band Gap ◽  
Effective Mass ◽  
High Throughput ◽  
First Principles ◽  
First Principles Calculations ◽  
Hybrid Perovskite ◽  
Halide Perovskites ◽  
Stable Hybrid

By means of high-throughput first-principles calculations, we screen a large number of hypothetical hybrid perovskite compounds by stability, band gap and effective mass to find the best perovskites for photovoltaics.

scholarly journals Highly stable hybrid perovskite light-emitting diodes based on Dion-Jacobson structure

2019 ◽  
Vol 5 (8) ◽  
pp. eaaw8072 ◽  
Author(s):  
Yuequn Shang ◽  
Yuan Liao ◽  
Qi Wei ◽  
Ziyu Wang ◽  
Bo Xiang ◽  
...  
Keyword(s):  
Light Emitting Diodes ◽  
First Principles Calculations ◽  
Bridging Ligands ◽  
Inorganic Hybrid ◽  
Light Emitting ◽  
Hybrid Perovskite ◽  
Halide Perovskites ◽  
Stable Hybrid ◽  
Poor Stability

Organic-inorganic hybrid halide perovskites are emerging as promising materials for next-generation light-emitting diodes (LEDs). However, the poor stability of these materials has been the main obstacle challenging their application. Here, we performed first-principles calculations, revealing that the molecule dissociation energy of Dion-Jacobson (DJ) structure using 1,4-bis(aminomethyl)benzene molecules as bridging ligands is two times higher than the typical Ruddlesden-Popper (RP) structure based on phenylethylammonium ligands. Accordingly, LEDs based on the DJ structure show a half-lifetime over 100 hours, which is almost two orders of magnitude longer compared with those based on RP structural quasi–two-dimensional perovskite. To the best of our knowledge, this is the longest lifetime reported for all organic-inorganic hybrid perovskites operating at the current density, giving the highest external quantum efficiency (EQE) value. In situ tracking of the film composition in operation indicates that the DJ structure was maintained well after continuous operation under an electric field.

Effects of strain on the band gap and effective mass in two-dimensional monolayer GaX (X = S, Se, Te)

RSC Advances ◽  
2015 ◽  
Vol 5 (8) ◽  
pp. 5788-5794 ◽  
Author(s):  
Le Huang ◽  
Zhanghui Chen ◽  
Jingbo Li
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Effective Mass ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

First-principles calculations have been performed to study the mechanical and electronic properties of two-dimensional monolayer GaX (X = S, Se, Te) under strain.

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

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