scholarly journals Intrinsic Defects in LiMn2O4: First-Principles Calculations

ACS Omega ◽  
2021 ◽  
Author(s):  
Xu Li ◽  
Jianchuan Wang ◽  
Shiwei Zhang ◽  
Lixian Sun ◽  
Weibin Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

First-principles calculations of intrinsic defects inAl2O3

2003 ◽  
Vol 68 (8) ◽  
Author(s):  
Katsuyuki Matsunaga ◽  
Tomohito Tanaka ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic 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.

Role of intrinsic defects in ferromagnetism of SnO2 : First-principles calculations

2009 ◽  
Vol 247 (2) ◽  
pp. 444-448 ◽  
Author(s):  
Hongxia Wang ◽  
Yu Yan ◽  
Kai Li ◽  
Xiaobo Du ◽  
Zhihuan Lan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

scholarly journals Intrinsic defects in a photovoltaic perovskite variant Cs2SnI6

2015 ◽  
Vol 17 (29) ◽  
pp. 18900-18903 ◽  
Author(s):  
Zewen Xiao ◽  
Yuanyuan Zhou ◽  
Hideo Hosono ◽  
Toshio Kamiya
Keyword(s):  
Electrical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Intrinsic Defects

The intrinsic defects in pure Cs2SnI6 and their effects on electrical properties were studied by first-principles calculations.

First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO2

2010 ◽  
Vol 88 (12) ◽  
pp. 927-932 ◽  
Author(s):  
Dan Huang ◽  
Yuanming Pan
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculations ◽  
Image Charge ◽  
Intrinsic Defects ◽  
Type Conductivity ◽  
The Poor ◽  
Type Semiconductor ◽  
P Type ◽  
Formation Energies

Intrinsic defects, including vacancies at the Cu and Al sites (VCu and VAl), substitutional Cu at the Al site (CuAl), and interstitial O (Oi), have been proposed to be responsible for the p-type conductivity in CuAlO2. We have investigated the formation energies of these and other intrinsic defects in CuAlO2 using GGA+U calculations. Our results support previous studies that the potential alignment and image charge correction are required in the calculation of defect formation energies by using the supercell approach. In CuAlO2, these p-type defects (VCu, VAl, CuAl, and Oi) invariably have lower formation energies than their n-type counterparts. Particularly, VCu and CuAl have the lowest formation energies among intrinsic defects, and therefore are most likely responsible for the p-type conductivity. However, the transition levels of the VCu and CuAl defects are deep, which are responsible for the poor p-type conductivity in CuAlO2.

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