scholarly journals The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

2015 ◽  
Vol 17 (27) ◽  
pp. 18035-18044 ◽  
Author(s):  
Xingfeng He ◽  
Yifei Mo
Keyword(s):  
First Principles ◽  
Materials Design ◽  
First Principle ◽  
First Principles Calculations ◽  
Ionic Conductors ◽  
First Principle Calculations

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.

Investigation of the Electronic Structure of the UD-4 Defect in 4H-SiC by Optical Techniques

2006 ◽  
Vol 527-529 ◽  
pp. 461-464 ◽  
Author(s):  
Aurelie Thuaire ◽  
Anne Henry ◽  
Björn Magnusson ◽  
Peder Bergman ◽  
W.M. Chen ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Electronic Structure ◽  
Low Temperature ◽  
Deep Level ◽  
Temperature Dependent ◽  
Deep Level Defect ◽  
Time Resolved ◽  
Optical And Electronic Properties ◽  
Time Resolved Photoluminescence ◽  
Temperature Dependent Photoluminescence

A detailed investigation of the optical and electronic properties of the deep-level defect UD-4 is reported. This defect has recently been observed in 4H semi-insulating silicon carbide, but has hardly been studied yet. Both low temperature and temperature-dependent photoluminescence were collected from the defect. Zeeman spectroscopy measurements were performed as well as time-resolved photoluminescence.

scholarly journals Solubility model of metal complex in ionic liquids from first principle calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (32) ◽  
pp. 18506-18526 ◽  
Author(s):  
Anwesa Karmakar ◽  
Rangachary Mukundan ◽  
Ping Yang ◽  
Enrique R. Batista
Keyword(s):  
Ionic Liquids ◽  
Metal Complex ◽  
Metal Complexes ◽  
Predictive Model ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Solubility Model ◽  
Solid Liquid

A predictive model based on first principles calculations has been proposed to study the solid–liquid equilibria comprising of metal complexes and ionic liquids.

scholarly journals Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (50) ◽  
pp. 28693-28699 ◽  
Author(s):  
Shuanglun Wang ◽  
Yong Pan ◽  
Yuanpeng Wu ◽  
Yuanhua Lin
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations ◽  
Insight Into

The electronic and thermodynamic properties of NbSi2 with four structures (C40, C11b, C54 and C49) were studied in terms of first-principle calculations.

Understanding the electrochemical properties of bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni) from first principles calculations

2020 ◽  
Vol 22 (43) ◽  
pp. 25325-25334
Author(s):  
Yuhan Li ◽  
Shuwei Tang ◽  
Jingping Zhang ◽  
Koichi Yamashita ◽  
Lei Ni
Keyword(s):  
Electrochemical Performance ◽  
Electrochemical Properties ◽  
First Principles ◽  
Specific Area ◽  
Bulk Phase ◽  
Surface Structures ◽  
First Principle ◽  
First Principles Calculations ◽  
First Principle Calculations

First-principle calculations suggest that enlarging the specific area of surfaces (110), (101) and (12−1) can enhance the electrochemical performance of Na3MnPO4CO3.

scholarly journals Temperature-dependent photoluminescence properties of porous fluorescent SiC

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Weifang Lu ◽  
Abebe T. Tarekegne ◽  
Yiyu Ou ◽  
Satoshi Kamiyama ◽  
Haiyan Ou
Keyword(s):  
Surface Passivation ◽  
Surface States ◽  
Atomic Layer ◽  
Emission Peak ◽  
Photoelectron Spectra ◽  
Porous Structures ◽  
Temperature Dependent ◽  
Time Resolved ◽  
Pl Emission ◽  
Temperature Dependent Photoluminescence

Abstract A comprehensive study of surface passivation effect on porous fluorescent silicon carbide (SiC) was carried out to elucidate the luminescence properties by temperature dependent photoluminescence (PL) measurement. The porous structures were prepared using an anodic oxidation etching method and passivated by atomic layer deposited (ALD) Al2O3 films. An impressive enhancement of PL intensity was observed in porous SiC with ALD Al2O3, especially at low temperatures. At temperatures below 150 K, two prominent PL emission peaks located at 517 nm and 650 nm were observed. The broad emission peak at 517 nm was attributed to originate from the surface states in the porous structures, which was supported by X-ray photoelectron spectra characterization. The emission peak at 650 nm is due to donor-acceptor-pairs (DAP) recombination via nitrogen donors and boron-related double D-centers in fluorescent SiC substrates. The results of the present work suggest that the ALD Al2O3 films can effectively suppress the non-radiative recombination for the porous structures on fluorescent SiC. In addition, we provide the evidence based on the low-temperature time-resolved PL that the mechanism behind the PL emission in porous structures is mainly related to the transitions via surface states.

Spin-manipulated phonon dynamics during magnetic phase transitions in triangular lattice antiferromagnet CuCr1−xMgxO2 semiconductor films

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27136-27142 ◽  
Author(s):  
Xurui Li ◽  
Junyong Wang ◽  
Jinzhong Zhang ◽  
Yawei Li ◽  
Zhigao Hu ◽  
...  
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Magnetic Phase ◽  
Magnetic Phase Transitions ◽  
First Principles Calculations ◽  
Semiconductor Films ◽  
Temperature Dependent ◽  
Phonon Spectra ◽  
Phonon Dynamics ◽  
Triangular Lattice Antiferromagnet

The temperature-dependent phonon spectra and magnetoresistance of CuCr1−xMgxO2 films have been studied, combined with first-principles calculations.

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