First-principles investigation on the crystal, electronic structures and diffusion barriers of F-doped NaMO2 (M=V, Cr, Co and Ni) for rechargeable Na-ion batteries

2021 ◽  
pp. 122440
Author(s):  
Guobao Li ◽  
Wuming Zhu
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Diffusion Barriers ◽  
And Diffusion

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

2014 ◽  
Vol 1015 ◽  
pp. 598-601
Author(s):  
Han Yan ◽  
Pei Wang
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Adsorption Energy ◽  
First Principles ◽  
Substrate Surface ◽  
Diffusion Barriers ◽  
First Principle ◽  
Barrier Energy ◽  
Calculation Results ◽  
And Diffusion

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation

2016 ◽  
Vol 18 (35) ◽  
pp. 24370-24376 ◽  
Author(s):  
Ke Liang ◽  
Xue Chen ◽  
Zhenyu Guo ◽  
Tingjun Hou ◽  
Xiaohong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Tio2 Nanotubes ◽  
Effective Diffusion ◽  
Diffusion Barriers ◽  
Lithium Intercalation ◽  
And Diffusion

The effective diffusion barriers between the outer and inner surfaces of the O2c–TiO2 NT can be as low as 0.53 eV.

scholarly journals First-principles study of the structural stability and electrochemical properties of Na2MSiO4 (M = Mn, Fe, Co and Ni) polymorphs

2017 ◽  
Vol 19 (22) ◽  
pp. 14462-14470 ◽  
Author(s):  
F. Bianchini ◽  
H. Fjellvåg ◽  
P. Vajeeston
Keyword(s):  
Electrochemical Properties ◽  
Structural Stability ◽  
Configuration Space ◽  
Cathode Materials ◽  
First Principles ◽  
Diffusion Barriers ◽  
First Principles Study ◽  
And Diffusion

We present a DFT-based study of Na orthosilicates Na2MSIO4 (M = Mn, Fe, CO, Ni), promising novel cathode materials. The configuration space is explored, and the Na intercalation potential and diffusion barriers are calculated.

Binding sites and diffusion barriers of a Ga adatom on theGaAs(001)−c(4×4)surface from first-principles computations

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
J. L. Roehl ◽  
A. Kolagatla ◽  
V. K. K. Ganguri ◽  
S. V. Khare ◽  
R. J. Phaneuf
Keyword(s):  
First Principles ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
And Diffusion

First-principles investigation on the structural, electronic properties and diffusion barriers of Mg/Al doped NaCoO2as the cathode material of rechargeable sodium batteries

RSC Advances ◽  
2015 ◽  
Vol 5 (35) ◽  
pp. 27229-27234 ◽  
Author(s):  
Jingcang Su ◽  
Yong Pei ◽  
Zhenhua Yang ◽  
Xianyou Wang
Keyword(s):  
Cathode Material ◽  
Electronic Properties ◽  
First Principles ◽  
Diffusion Rate ◽  
Diffusion Barriers ◽  
Ion Diffusion ◽  
Ion Doping ◽  
Sodium Batteries ◽  
And Diffusion

Divalent Mg ion doping in NaCoO2can significantly decrease the diffusion barriers and enhance the Na ion diffusion rate.

scholarly journals Diffusion of tellurium at nickel grain boundaries: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8421-8428 ◽  
Author(s):  
C. Y. Wang ◽  
H. Han ◽  
D. Wickramaratne ◽  
W. Zhang ◽  
H. Wang ◽  
...  
Keyword(s):  
Grain Boundaries ◽  
First Principles ◽  
Diffusion Barriers ◽  
Atomic Structures ◽  
First Principles Study ◽  
And Diffusion

The atomic structures, stabilities, segregation behaviors and diffusion barriers of Te are studied for the bulk, surfaces and four kinds of GBs of nickel. Te behavior is found to be very sensitive to the GB type. The effect of strain on diffusion is strong for different GBs.

Electrical Levels and Diffusion Barriers of Early 3d and 4d Transition Metals in Silicon

2015 ◽  
Vol 242 ◽  
pp. 264-270 ◽  
Author(s):  
A.G. Marinopoulos ◽  
P. Santos ◽  
J. Coutinho
Keyword(s):  
Experimental Data ◽  
Transition Metals ◽  
First Principles ◽  
Diffusion Barriers ◽  
Strong Correlations ◽  
Challenging Problem ◽  
Migration Barriers ◽  
And Migration ◽  
And Diffusion ◽  
Theoretical Standpoint

Early transition metals (TMs) of the 3d and 4d rows are undesired contaminants in solar- and electronic-grade Si. From the theoretical standpoint, understanding the properties of these TMs in silicon still remains a challenging problem owing to the strong correlations among the TM d-electrons. The present study proposes a first-principles Hubbard-corrected DFT+U approach, with on-site parameters accounting separately for electron Coulomb (U) and exchange (J) effects. We use this approach together with conventional DFT to determine electrical levels and migration barriers of early 3d (Ti, V and Cr) and 4d (Zr, Nb and Mo) TMs in Si. Comparisons with experimental data allowed us to uniquely assign the deep levels in the gap appraising also the effect of on-site correlation. Our results also resolve existing controversies in the literature concerning the type and origin of the donor levels of Cr and Mo. For all the metals, with the exception of Cr, high barriers of interstitial diffusion are obtained, thus confirming that most of these TMs are slow diffusers in silicon.

Ru Passivated and Ru Doped e-TaN surfaces as Combined Barrier and Liner Material for Copper Interconnects: A First Principles Study

2018 ◽  
Author(s):  
Suresh Natarajan ◽  
Cara-Lena Nies ◽  
Michael Nolan
Keyword(s):  
First Principles ◽  
Film Growth ◽  
Early Stage ◽  
Copper Interconnects ◽  
Liner Material ◽  
Critical Dimensions ◽  
Industry Standard ◽  
Cu Film ◽  
Improved Performance ◽  
And Diffusion

<div>As the critical dimensions of transistors continue to be scaled down to facilitate improved performance and device speeds, new ultrathin materials that combine diffusion barrier and seed/liner properties are needed for copper interconnects at these length scales. Ideally, to facilitate coating of high aspect ratio structures, this alternative barrier+liner material should only consist of one or as few layers as possible. We studied TaN, the current industry standard for Cu diffusion barriers, and Ru, which is a</div><div>suitable liner material for Cu electroplating, to explore how combining these two materials in a barrier+liner material influences the adsorption of Cu atoms in the early stage of Cu film growth. To this end, we carried out first-principles simulations of the adsorption and diffusion of Cu adatoms at Ru-passivated and Ru-doped e-TaN(1 1 0) surfaces. For comparison, we also studied the behaviour of Cu and Ru adatoms at the low index surfaces of e-TaN, as well as the interaction of Cu adatoms with the (0 0 1) surface of hexagonal Ru. Our results confirm the barrier and liner properties of TaN and Ru, respectively while also highlighting the weaknesses of both materials. Ru passivated TaN was found to have improved binding with Cu adatoms as compared to the bare TaN and Ru surfaces.</div><div>On the other hand, the energetic barrier for Cu diffusion at Ru passivated TaN surface was lower than at the bare TaN surface which can promote Cu agglomeration. For Ru-doped TaN however, a decrease in Cu binding energy was found in addition to favourable migration of the Cu adatoms toward the doped Ru atom and unfavourable migration away from it or into the bulk. This suggests that Ru doping sites in the TaN surface can act as nucleation points for Cu growth with high migration barrier preventing agglomeration and allow electroplating of Cu. Therefore Ru-doped TaN is proposed as a candidate for a combined barrier+liner material with reduced thickness.</div>

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