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

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.

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First-principles calculations to investigate structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X=Cl, Br, I)

Optical Materials ◽

10.1016/j.optmat.2021.111316 ◽

2021 ◽

Vol 119 ◽

pp. 111316

Author(s):

De-Yuan Hu ◽

Xian-Hao Zhao ◽

Tian-Yu Tang ◽

Li Li ◽

Li-Ke Gao ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties

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Synthesis and first-principles study of structural, electronic and optical properties of tetragonal hybrid halobismuthathes [Py2(XK)]2[Bi2Br10−xIx]

New Journal of Chemistry ◽

10.1039/d1nj02390j ◽

2021 ◽

Author(s):

Vitalii Yu. Kotov ◽

Pert A. Buikin ◽

Andrey B. Ilyukhin ◽

Alexander A. Korlyukov ◽

Pavel V. Dorovatovskii

Keyword(s):

Optical Properties ◽

Solid Solutions ◽

First Principles ◽

Electronic And Optical Properties ◽

First Principles Study

Tuning the optical properties of solid solutions by variation of the halogen composition.

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First-principles study on the structural, elastic, electronic and optical properties of lead-free double perovskites Cs2CuBiX6 (X=I, Br, Cl)

Materials Today Communications ◽

10.1016/j.mtcomm.2021.102842 ◽

2021 ◽

pp. 102842

Author(s):

De-Yuan Hu ◽

Xian-Hao Zhao ◽

Tian-Yu Tang ◽

Li-Min Lu ◽

Li Li ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

Double Perovskites ◽

Electronic And Optical Properties ◽

First Principles Study

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Structural, electronic and optical properties of Bi2O3 polymorphs by first-principles calculations for photocatalytic water splitting

Materials Research Express ◽

10.1088/2053-1591/aa5f67 ◽

2017 ◽

Vol 4 (3) ◽

pp. 034002 ◽

Cited By ~ 4

Author(s):

N S Azhar ◽

M F M Taib ◽

O H Hassan ◽

M Z A Yahya ◽

A M M Ali

Keyword(s):

Optical Properties ◽

Water Splitting ◽

First Principles ◽

First Principles Calculations ◽

Photocatalytic Water Splitting ◽

Electronic And Optical Properties

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Tunable Electronic and Optical Properties of Monolayer and Multilayer Janus MoSSe as a Photocatalyst for Solar Water Splitting: A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b00257 ◽

2018 ◽

Vol 122 (11) ◽

pp. 6209-6216 ◽

Cited By ~ 98

Author(s):

Zhaoyong Guan ◽

Shuang Ni ◽

Shuanglin Hu

Keyword(s):

Optical Properties ◽

Water Splitting ◽

First Principles ◽

Electronic And Optical Properties ◽

Solar Water ◽

Solar Water Splitting ◽

First Principles Study

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Structural, electronic and optical properties of lead-free antimony-copper based hybrid double perovskites for photovoltaics and optoelectronics by first principles calculations

Computational Materials Science ◽

10.1016/j.commatsci.2020.110009 ◽

2021 ◽

Vol 186 ◽

pp. 110009 ◽

Cited By ~ 2

Author(s):

Md Roknuzzaman ◽

Jose A. Alarco ◽

Hongxia Wang ◽

Kostya (Ken) Ostrikov

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

Double Perovskites ◽

First Principles Calculations ◽

Electronic And Optical Properties

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First principles study of electronic and optical properties of inorganic and lead-free perovskite: Cs3Bi2X9 (X: Cl, Br, I)

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2020.123374 ◽

2020 ◽

Vol 253 ◽

pp. 123374

Author(s):

Taiming Luo ◽

Jianwei Wei

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

Electronic And Optical Properties ◽

First Principles Study

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First-principles calculations to investigate the structural, electronic and optical properties of lead-free double perovskites Rb2SeI6 and K2SeI6

Solar Energy ◽

10.1016/j.solener.2021.11.062 ◽

2022 ◽

Vol 231 ◽

pp. 236-242

Author(s):

De-Yuan Hu ◽

Xian-Hao Zhao ◽

Tian-Yu Tang ◽

Li-Min Lu ◽

Li Li ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

Double Perovskites ◽

First Principles Calculations ◽

Electronic And Optical Properties

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First-principles calculations of electronic and optical properties of lead-free KTa1−xNbxO3 under high pressure

Computational Materials Science ◽

10.1016/j.commatsci.2012.10.023 ◽

2013 ◽

Vol 68 ◽

pp. 1-4 ◽

Cited By ~ 5

Author(s):

Yanqing Shen ◽

Zhongxiang Zhou ◽

Wenhan Wang ◽

Yongyuan Jiang ◽

Chunfeng Hou

Keyword(s):

High Pressure ◽

Optical Properties ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties

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First-principles study of electronic and optical properties of lead-free double perovskites Cs 2 Na BX 6 ( B = Sb, Bi; X = Cl, Br, I)

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2018.02.032 ◽

2018 ◽

Vol 117 ◽

pp. 117-121 ◽

Cited By ~ 24

Author(s):

Shuai Zhao ◽

Kumiko Yamamoto ◽

Satoshi Iikubo ◽

Shuzi Hayase ◽

Tingli Ma

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

Double Perovskites ◽

Electronic And Optical Properties ◽

First Principles Study

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