First-Principles Hybrid Functional Study of the Organic–Inorganic Perovskites CH3NH3SnBr3 and CH3NH3SnI3

Camille Bernal; Kesong Yang

doi:10.1021/jp509358f

First-Principles Hybrid Functional Study of the Organic–Inorganic Perovskites CH3NH3SnBr3 and CH3NH3SnI3

The Journal of Physical Chemistry C ◽

10.1021/jp509358f ◽

2014 ◽

Vol 118 (42) ◽

pp. 24383-24388 ◽

Cited By ~ 87

Author(s):

Camille Bernal ◽

Kesong Yang

Keyword(s):

First Principles ◽

Functional Study ◽

Hybrid Functional

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Oxygen vacancy formation and the induced defect states in HfO2 and Hf-silicates – A first principles hybrid functional study

Microelectronics Reliability ◽

10.1016/j.microrel.2013.10.013 ◽

2014 ◽

Vol 54 (6-7) ◽

pp. 1119-1124 ◽

Cited By ~ 5

Author(s):

Tsung-Ju Chen ◽

Chin-Lung Kuo

Keyword(s):

Oxygen Vacancy ◽

First Principles ◽

Vacancy Formation ◽

Functional Study ◽

Defect States ◽

Hybrid Functional ◽

Oxygen Vacancy Formation

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Energetic stability, oxidation states, and electronic structure of Bi-doped NaTaO3: a first-principles hybrid functional study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05556c ◽

2016 ◽

Vol 18 (2) ◽

pp. 857-865 ◽

Cited By ~ 11

Author(s):

Paul H. Joo ◽

Maziar Behtash ◽

Kesong Yang

Keyword(s):

Electronic Structure ◽

First Principles ◽

Relative Stability ◽

Chemical Potential ◽

Oxidation States ◽

Functional Study ◽

Hybrid Functional ◽

Energetic Stability

Hybrid functional calculations (HSE) well predict the relative stability of Bi-doped NaTaO3 as a function of Na chemical potential.

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First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH 3 NH 3 SnI 3

Chinese Physics B ◽

10.1088/1674-1056/25/10/107202 ◽

2016 ◽

Vol 25 (10) ◽

pp. 107202 ◽

Cited By ~ 29

Author(s):

Li-Juan Wu ◽

Yu-Qing Zhao ◽

Chang-Wen Chen ◽

Lin-Zhi Wang ◽

Biao Liu ◽

...

Keyword(s):

Electronic Structure ◽

Charge Carrier ◽

First Principles ◽

Carrier Mobility ◽

Charge Carrier Mobility ◽

Functional Study ◽

Hybrid Functional

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First principles hybrid functional study of small polarons in doped SrCeO3 perovskite: towards computation design of materials with tailored polaron

Ionics ◽

10.1007/s11581-017-2268-6 ◽

2017 ◽

Vol 24 (4) ◽

pp. 1139-1151 ◽

Cited By ~ 5

Author(s):

Qiang Bai ◽

Yizhou Zhu ◽

Xingfeng He ◽

Eric Wachsman ◽

Yifei Mo

Keyword(s):

First Principles ◽

Functional Study ◽

Hybrid Functional ◽

Small Polarons

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First-Principles Study of Iron Oxide Polytypes: Comparison of GGA+Uand Hybrid Functional Method

The Journal of Physical Chemistry C ◽

10.1021/jp508096b ◽

2014 ◽

Vol 119 (1) ◽

pp. 556-562 ◽

Cited By ~ 15

Author(s):

Taedaehyeong Eom ◽

Hyung-Kyu Lim ◽

William A. Goddard ◽

Hyungjun Kim

Keyword(s):

Iron Oxide ◽

First Principles ◽

Functional Method ◽

Hybrid Functional ◽

First Principles Study

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Publisher’s Note: “Re-evaluation of the electronic structure and thermoelectric properties of narrow-gap semiconducting α-SrSi2: A complementary experimental and first-principles hybrid-functional approach” [J. Appl. Phys. 129, 115101 (2021)]

Journal of Applied Physics ◽

10.1063/5.0052270 ◽

2021 ◽

Vol 129 (21) ◽

pp. 219902

Author(s):

Daishi Shiojiri ◽

Tsutomu Iida ◽

Tomoyuki Kadono ◽

Masato Yamaguchi ◽

Takuya Kodama ◽

...

Keyword(s):

Electronic Structure ◽

Thermoelectric Properties ◽

First Principles ◽

Functional Approach ◽

Narrow Gap ◽

Hybrid Functional

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Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2009.06.034 ◽

2010 ◽

Vol 127 (1-2) ◽

pp. 90-95 ◽

Cited By ~ 14

Author(s):

Lihua Kang ◽

Keli Han

Keyword(s):

First Principles ◽

Density Functional ◽

Alkali Cation ◽

Functional Study ◽

Zeolite A ◽

Density Functional Study

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Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study

Microelectronic Engineering ◽

10.1016/j.mee.2013.03.068 ◽

2013 ◽

Vol 109 ◽

pp. 50-53 ◽

Cited By ~ 12

Author(s):

Davide Colleoni ◽

Alfredo Pasquarello

Keyword(s):

Fermi Level ◽

Functional Study ◽

Hybrid Functional ◽

Fermi Level Pinning

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Concentration of point defects in wurtzite AlN: A hybrid functional study

EPL (Europhysics Letters) ◽

10.1209/0295-5075/98/36003 ◽

2012 ◽

Vol 98 (3) ◽

pp. 36003 ◽

Cited By ~ 9

Author(s):

Leonardo Silvestri ◽

Kerry Dunn ◽

Steven Prawer ◽

François Ladouceur

Keyword(s):

Point Defects ◽

Functional Study ◽

Hybrid Functional

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2-Chlorophenol adsorption on Cu(100): First-principles density functional study

Surface Science ◽

10.1016/j.susc.2008.02.029 ◽

2008 ◽

Vol 602 (8) ◽

pp. 1554-1562 ◽

Cited By ~ 11

Author(s):

Mohammednoor Altarawneh ◽

Marian W. Radny ◽

Phillip V. Smith ◽

John C. Mackie ◽

Eric M. Kennedy ◽

...

Keyword(s):

First Principles ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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