Deep levels in cesium lead bromide from native defects and hydrogen

2021 ◽  
Vol 9 (12) ◽  
pp. 7491-7495
Author(s):  
Michael W. Swift ◽  
John L. Lyons
Keyword(s):  
First Principles ◽  
Radiative Recombination ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Native Defects ◽  
Deep Defect ◽  
Lead Bromide ◽  
Defect Levels

First-principles calculations of CsPbBr3 find that bromine and hydrogen interstitials exhibit deep defect levels which may lead to non-radiative recombination.

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping

Native defects and Pr impurities in orthorhombic CaTiO3 by first-principles calculations

2011 ◽  
Vol 406 (13) ◽  
pp. 2697-2702 ◽  
Author(s):  
Ailing Zhu ◽  
Jianchuan Wang ◽  
Dongdong Zhao ◽  
Yong Du
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects

First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers

2018 ◽  
Vol 20 (10) ◽  
pp. 6800-6804 ◽  
Author(s):  
Na Liu ◽  
ChiYung Yam
Keyword(s):  
Solar Cell ◽  
Band Gap ◽  
First Principles ◽  
Perovskite Solar Cell ◽  
Deep Levels ◽  
First Principles Calculations ◽  
Intrinsic Defects ◽  
First Principles Study ◽  
Recombination Centers

Based on first-principles calculations, the intrinsic defects in FAPbI3 are investigated systematically. It is found that antisites FAI and IFA create deep levels in the band gap which can act as recombination centers.

Fundamental Interactions of Fe in Silicon: First-Principles Theory

2007 ◽  
Vol 131-133 ◽  
pp. 233-240 ◽  
Author(s):  
Stefan K. Estreicher ◽  
Mahdi Sanati ◽  
N. Gonzalez Szwacki
Keyword(s):  
First Principles ◽  
Activation Energies ◽  
Spin States ◽  
Hydrogen Passivation ◽  
First Principles Calculations ◽  
Native Defects ◽  
Fundamental Interactions ◽  
Recombination Centers

Interstitial iron and iron-acceptor pairs are well studied but undesirable defects in Si as they are strong recombination centers which resist hydrogen passivation. Thermal anneals often result in the precipitation of Fe. Relatively little information is available about the interactions between Fe and native defects or common impurities in Si. We present the results of first-principles calculations of Fe interactions with native defects (vacancy, self-interstitial) and common impurities such as C, O, H, or Fe. The goal is to understand the fundamental chemistry of Fe in Si, identify and characterize the type of complexes that occur. We predict the configurations, charge and spin states, binding and activation energies, and estimate the position of gap levels. The possibility of passivation is discussed.

scholarly journals Does Rashba splitting in CH3NH3PbBr3 arise from 2 × 2 surface reconstruction?

2018 ◽  
Vol 20 (14) ◽  
pp. 9638-9643 ◽  
Author(s):  
Xiaoyang Che ◽  
Boubacar Traore ◽  
Claudine Katan ◽  
Mikaël Kepenekian ◽  
Jacky Even
Keyword(s):  
Surface Reconstruction ◽  
First Principles ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Lead Bromide

Based on first-principles calculations, we examine the emergence of spin–orbit induced splitting at the methylammonium lead bromide (MAPbBr3) perovskite surface.

scholarly journals Dual phases of crystalline and electronic structures in the nanocrystalline perovskite CsPbBr3

2019 ◽  
Vol 11 (1) ◽  
Author(s):  
T. J. Whitcher ◽  
L. C. Gomes ◽  
D. Zhao ◽  
M. Bosman ◽  
X. Chi ◽  
...  
Keyword(s):  
High Resolution ◽  
First Principles ◽  
Electronic Structures ◽  
Nanocrystalline Materials ◽  
Terahertz Spectroscopy ◽  
Orthorhombic Phase ◽  
First Principles Calculations ◽  
Fundamental Properties ◽  
Transmission Electron ◽  
Lead Bromide

AbstractInorganic perovskites have recently attracted much attention as promising new nanocrystalline materials that have interesting fundamental phenomena and great potential in several applications. Herein, we reveal unusual structural and electronic changes in nanocrystalline cesium lead bromide (CsPbBr3) as a function of temperature using high-resolution spectroscopic ellipsometry, high-resolution transmission electron microscopy and terahertz spectroscopy measurements supported by first-principles calculations. New dual phases of crystalline and electronic structures are observed due to the nanocrystalline nature of the material. Interestingly, a change in the electronic structure occurs below 150 K, and the rate at which the nanocrystal transitions from the tetragonal to orthorhombic phase is found to be nonlinear with temperature. Our results show the importance of the charge and lattice interplay in determining the dual phases and fundamental properties of nanocrystalline materials.

First principles calculations of the formation energy and deep levels associated with the neutral and charged vacancy in germanium

2008 ◽  
Vol 103 (8) ◽  
pp. 086103 ◽  
Author(s):  
P. Śpiewak ◽  
J. Vanhellemont ◽  
K. Sueoka ◽  
K. J. Kurzydłowski ◽  
I. Romandic
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Deep Levels ◽  
First Principles Calculations
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