First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

2011 ◽  
Vol 1331 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Formation Energies

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

Atomic and electronic structure of superionic solid electrolyte Li10GeP2S12

2012 ◽  
Vol 1440 ◽  
Author(s):  
Ka Xiong ◽  
Roberto Longo Pazos ◽  
Kyeongjae Cho
Keyword(s):  
Electronic Structure ◽  
Solid Electrolyte ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Energy Barrier ◽  
Ion Conductivity ◽  
First Principles Calculations ◽  
Interstitial Diffusion ◽  
Atomic And Electronic Structure

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li10GeP2S12 by first principles calculations. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li10GeP2S12. The energy barrier for Li interstitial diffusion in Li10GeP2S12 is estimated to be 1.4 eV, which is much larger than that of the Li vacancy in Li10GeP2S12. This fact suggests that the ion conductivity arises from the migration of Li vacancy.

UNIFORM BENDING EFFECT ON ELECTRONIC PROPERTIES OF BORON NITRIDE NANORIBBONS: A COMPUTATIONAL INVESTIGATION

Nano LIFE ◽  
2012 ◽  
Vol 02 (02) ◽  
pp. 1240005
Author(s):  
YUNLONG LIAO ◽  
ZHONGFANG CHEN
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Wide Band ◽  
Band Gaps ◽  
Computational Investigation ◽  
Wide Band Gap ◽  
Bending Effect ◽  
Boron Nitride Nanoribbons

First-principles computations were performed to investigate the uniform bending effect on the electronic properties of armchair boron nitride nanoribbons (aBNNRs) with experimentally obtained width. For both bare and hydrogen-terminated aBNNRs, the band gaps only slightly depend on the uniform bending. The insensitivity of the band structures of BNNRs to the uniform bending makes them ideal materials when their wide band gap character is desired.

Transition of wide-band gap semiconductor h-BN(BN)/P heterostructure via single-atom-embedding

2020 ◽  
Vol 8 (28) ◽  
pp. 9755-9762 ◽  
Author(s):  
Itsuki Miyazato ◽  
Tanveer Hussain ◽  
Keisuke Takahashi
Keyword(s):  
Boron Nitride ◽  
Band Gap ◽  
First Principles ◽  
Wide Band ◽  
Band Gaps ◽  
Single Atom ◽  
First Principles Calculations ◽  
Optoelectronic Materials ◽  
Wide Band Gap

The band gaps in boron nitride/phosphorene (h-BN/P) heterostructures are investigated by single-atom-embedding via first principles calculations. The modified heterostructures are potential optoelectronic materials with tunable band gaps.

Theory of Defects in Wide-Band-Gap Semiconductors

1995 ◽  
Vol 378 ◽  
Author(s):  
Chris G Van de Walle ◽  
Jörg Neugebauer
Keyword(s):  
Band Gap ◽  
First Principles ◽  
State Of The Art ◽  
Wide Band ◽  
First Principles Calculations ◽  
Wide Band Gap ◽  
Native Defects ◽  
In Doping ◽  
Wide Band Gap Semiconductors

AbstractWe discuss the application of state-of-the-art first-principles calculations to the problem of defects, impurities, and doping levels in semiconductors. Since doping problems are of particular relevance in wide-band-gap materials, we focus here on studies of ZnSe and GaN. For ZnSe, we discuss our latest insights in the influence of compensation and dopant solubility on the experimentally observed limitation of the free carrier concentration in p-type ZnSe. For GaN, we focus on the role of native defects in doping or compensation of the material, with particular emphasis on the n-type conductivity of as-grown GaN.

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

First-Principles Calculations of Titanium Dopants in Alumina

2005 ◽  
Vol 475-479 ◽  
pp. 3095-3098
Author(s):  
Katsuyuki Matsunaga ◽  
Teruyasu Mizoguchi ◽  
Atsutomo Nakamura ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Formation Energies

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.

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