scholarly journals Electrical Conduction Characteristic of a 2D MXene Device with Cu/Cr2C/TiN Structure Based on Density Functional Theory

Materials ◽  
2020 ◽  
Vol 13 (17) ◽  
pp. 3671
Author(s):  
Lei Wang ◽  
Jing Wen ◽  
Yuan Jiang ◽  
Qiaofeng Ou ◽  
Lei Yu ◽  
...  
Keyword(s):  
Activation Energy ◽  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Electrical Conduction ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
Lower Activation ◽  
Lower Activation Energy ◽  
Memristor Device

The electronic structure and the corresponding electrical conductive behavior of the Cu/Cr2C/TiN stack were assessed according to a newly developed first-principle model based on density functional theory. Using an additional Cr2C layer provides the metal-like characteristic of the Cu/Cr2C/TiN stack with much larger electrical conduction coefficients (i.e., mobility, diffusivity, and electrical conductivity) than the conventional Ag/Ti3C2/Pt stack due to the lower activation energy. This device is therefore capable of offering faster switching speeds, lower programming voltage, and better stability and durability than the memristor device with conventional Ti3C2 MXene.

scholarly journals Robust and efficient calculation of activation energy by automated path search and density functional theory

2021 ◽  
Vol 5 (3) ◽  
Author(s):  
Koki Ueno ◽  
Kazuhide Ichikawa ◽  
Kosei Sato ◽  
Daisuke Sugita ◽  
Satoshi Yotsuhashi ◽  
...  
Keyword(s):  
Activation Energy ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Efficient Calculation ◽  
Path Search

First-principle investigations on structural, elastic, electronic and thermodynamic properties of ScX3(X = Ir,Pd,Pt and Rh) under high pressure

2015 ◽  
Vol 29 (32) ◽  
pp. 1550201 ◽  
Author(s):  
Bao Chen ◽  
Santao Qi ◽  
Hongquan Song ◽  
Chuanhui Zhang ◽  
Jiang Shen
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
External Pressure ◽  
First Principle ◽  
Zero Temperature ◽  
Functional Theory ◽  
Change Trend ◽  
Experimental Values

In this paper, the structural, elastic, electronic and thermodynamic properties of [Formula: see text] and [Formula: see text] intermetallic compound are investigated using pseudopotential method based on density functional theory (DFT) under pressure. In this work, the calculated lattice constant and bulk modulus are in accordance with experimental values at zero temperature and zero pressure. The bulk modulus [Formula: see text], shear modulus [Formula: see text] and Young’s modulus [Formula: see text] for [Formula: see text] and [Formula: see text] increase with the increasing external pressure. It is noted that [Formula: see text] of investigated compound has the largest [Formula: see text], [Formula: see text] and [Formula: see text]. The results of [Formula: see text] and [Formula: see text] have the same change trend, but [Formula: see text] presents an irregular change for [Formula: see text] and [Formula: see text]. The density of states for [Formula: see text] and [Formula: see text] are investigated at 0, 30 and 50 GPa. In addition, the thermodynamic properties as a function of temperature at different pressure are also studied.

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

DENSITY FUNCTIONAL THEORY STUDY OF H2O ADSORPTION AND DISSOCIATION ON Al (111) SURFACE

2013 ◽  
Vol 12 (05) ◽  
pp. 1350035 ◽  
Author(s):  
LIXIA YANG ◽  
XIAOLI LEI ◽  
JUN FENG ◽  
YUXIN ZHANG ◽  
MINGXING LIU
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Effect ◽  
Geometry Optimization ◽  
Vacancy Defect ◽  
Hydroxyl Group ◽  
Dissociation Pathway ◽  
Functional Theory ◽  
Lower Activation ◽  
Adsorption And Dissociation

Comparative study about the adsorption and dissociation behaviors of H2O molecule on clean and vacancy defective Al (111) surface was conducted by extensive density functional theory (DFT) calculations, the interaction mechanisms between H2O molecule and Al (111) surface were also figured out. Geometry optimization results indicated that H2O molecule was apt to be adsorbed at top site on these two kinds of surfaces, whereas, the adsorption configurations, the adsorption type and inclination of H2O molecule planes away from the normal were different. The calculated adsorption energies demonstrated that the adsorption of H2O molecule occurred more readily on vacancy defective Al (111) surface. The electron density distribution indicated that the vacancy defect enhanced the interactions between H2O molecule and surface Al atoms. Further analysis of the density of states (DOS) showed that the vacancy defect increased the number of bonding electrons between H2O molecule and surface Al atoms. The detailed exploration of dissociation pathways demonstrated that the dissociation of H2O molecule on these two kinds of surfaces was a two-step process: (1) H2O → H + OH , (2) OH → H + O . However, for each step the dissociation pathway variations on vacancy defective Al (111) surface were different with those on clean Al (111) surface. Compared with the first step, the dissociation of hydroxyl group into O atom and H atom was kinetically difficult. The calculated lower activation energy barriers on vacancy defective Al (111) surface showed that the vacancy defect had catalytic effect for the dissociation of H2O molecule to some extent, especially for the first step.

Modification on TiO2-a Photosensitive Material

2013 ◽  
Vol 579-580 ◽  
pp. 148-152
Author(s):  
Miao Sun ◽  
Yong Hu ◽  
Hua Guo
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Light Absorption ◽  
Potential Application ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
Photosensitive Material ◽  
The Past ◽  
Light Area

TiO2, as photosensitive materials, has attracted much attention owing to its potential application in the solution of environmental pollution during the past decades. Four doped TiO2systems were constructed and studied by using the first principle based Density Functional Theory .The results indicate that P-doped and N-doped TiO2all have better light absorption in the visible light area than pristine TiO2although the band gap of N-doped system reduced less. However, the band gap of F-doped and Cl-doped TiO2increase a little, which causing the absorption to decrease. We suggest from the results that the P atom and N atom are valuable in the modification of TiO2.

First-principle study of materials involved in incommensurate transitions

2005 ◽  
Vol 220 (5/6) ◽  
Author(s):  
Razvan Caracas ◽  
Xavier Gonze
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
First Principle ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractWe discuss the applicability of the density functional theory to the study of incommensurate crystals. After a brief introduction to these aperiodic but ordered materials we present several types of

First-Principle Studies on the Stability of AlN(0001)/NbB2(0001) Interface

2014 ◽  
Vol 1052 ◽  
pp. 18-23
Author(s):  
Hui Zhao ◽  
Kai Yuan Liu ◽  
Qian Han
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Density Functional ◽  
Stable Configuration ◽  
Stable Model ◽  
First Principle ◽  
Total Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
The Stability

The stability behaviour of AlN(0001)/NbB2(0001) interface was calculated by first-principle total-energy density functional theory. The calculation indicated that the stable NbB2(0001) surface is B terminated. We joined the AlN(0001) slab and the NbB2(0001) slab with different terminations together to construct all possible AlN(0001)/NbB2(0001) interface models, and calculated their interface energies to confirm the relatively stable model. We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB2(0001) is the most stable configuration.

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