First principles calculations of N:H co-doping effect on energy gap narrowing ofZnO

2010 ◽  
Vol 405 (24) ◽  
pp. 4948-4950 ◽  
Author(s):  
Genhua Ji ◽  
Zhengbin Gu ◽  
Minghui Lu ◽  
Jian Zhou ◽  
Shantao Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Gap ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping

First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23110-23116 ◽  
Author(s):  
Gaili Sun ◽  
Yuanyuan Li ◽  
Xinxin Zhao ◽  
Jianbao Wu ◽  
Lili Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping ◽  
Co Doped

The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

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

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

Theoretical investigation on the interaction between groups in LAP crystal and its linear optical properties

2019 ◽  
Vol 33 (15) ◽  
pp. 1950156
Author(s):  
Lei Wang ◽  
Meixia Xiao ◽  
Bingtian Tu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Energy Gap ◽  
Electronic Transitions ◽  
Electronic Interaction ◽  
First Principles Calculations ◽  
Nonlinear Optical Material ◽  
Kdp Crystal ◽  
Intergroup Interactions ◽  
Linear Optical Properties

LAP crystal is an excellent nonlinear optical material and it has some unexplained specificities, which makes the interaction between groups in molecule received much attention. In this paper, the first-principles calculations are performed to investigate the intergroup interactions by the electronic structure and optical properties of LAP crystal. The energy gap of LAP crystal is 5.02 eV, indicating that the electronic transition is easier than KDP crystal. The strong electronic interaction between the carboxyl, phosphate and guanidine groups is found. In addition, since the LAP molecule has the greatest dipole in [010] direction and the electronic transitions are most likely to occur between the carboxyl group, phosphate and guanidine groups located on both ends of the molecule along [010] direction, the LAP crystal shows specific optical properties in this direction. The results reveal the correlations between the optical properties and the intergroup interactions of LAP crystal.

BORON/PHOSPHORUS CO-DOPING IN ZIGZAG SINGLE-WALLED CARBON NANOTUBES: A FIRST-PRINCIPLES STUDY

2013 ◽  
Vol 27 (15) ◽  
pp. 1350114
Author(s):  
FUSHENG LUO ◽  
QINGYI SHAO ◽  
LIXIA ZHANG ◽  
JUAN ZHANG ◽  
ZHONGLIANG PAN
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Function Theory ◽  
Energy Gap ◽  
Single Walled Carbon Nanotubes ◽  
Band Structures ◽  
Single Walled Carbon ◽  
Co Doping ◽  
Walled Carbon Nanotubes ◽  
Formation Energies

By using the first-principles methods based on density function theory (DFT), the effects of boron(B)/phosphorus(P) pair co-doping on the electrical properties of zigzag single-walled carbon nanotubes (SWNTs) have been investigated. We calculated the formation energies and band structures of (6, 0) metallic and (8, 0) semiconducting SWNTs with different B/P co-doping sites and concentrations. The obtained formation energies suggest that the B/P co-doping configurations are energetically stable structures and the B and P tend to form a B–P bond. It shows that an energy gap is opened by B/P co-doping in (6, 0) metallic SWNTs and the metallic carbon nanotubes are converted into semiconductors. For the (8, 0) semiconducting SWNTs, B/P co-doping influences the band structure, but it does not change the attributes essentially and the SWNTs are still semiconducting. It was also found that the band structures depend on the doping concentration as well as the doping site of B/P pair.

A supercell approach to the doping effect on the thermoelectric properties of SnSe

2015 ◽  
Vol 17 (44) ◽  
pp. 29647-29654 ◽  
Author(s):  
Yasumitsu Suzuki ◽  
Hisao Nakamura
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Tin Selenide ◽  
Boltzmann Transport Theory

We study the thermoelectric properties of tin selenide (SnSe) by using first-principles calculations coupled with the Boltzmann transport theory.

Quantum-chemical study of nitrogen and magnesium co-doping in α-Cr2O3

2016 ◽  
Vol 30 (14) ◽  
pp. 1650219
Author(s):  
Soraya Jácome ◽  
Arvids Stashans
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Text Type ◽  
Co Doping ◽  
The Density Functional Theory

Study of corundum-type chromium oxide ([Formula: see text]-Cr2O3) crystal doped with the nitrogen and magnesium impurities has been carried out through the use of first-principles calculations based on the density functional theory (DFT) and generalized gradient approximation (GGA). Three cases corresponding different impurity–impurity distances have been considered. Structural, electronic and magnetic properties have been studied for all co-doping cases. The [Formula: see text]-type electrical conductivity was found when distance between the Mg and N atoms is equal to 4.10 Å. The results obtained are consistent with the available experimental data.

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