Ab initio performance predictions of single-layer In–V tunnel field-effect transistors

2017 ◽  
Vol 19 (30) ◽  
pp. 20121-20126 ◽  
Author(s):  
Juan Lu ◽  
Zhi-Qiang Fan ◽  
Jian Gong ◽  
Xiang-Wei Jiang
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Field Effect ◽  
Density Functional ◽  
Field Effect Transistors ◽  
Single Layer ◽  
Functional Theory ◽  
Performance Predictions ◽  
P Type

The device performances of both n-type and p-type tunnel field-effect transistors (TFETs) made of single-layer InX (X = N, P, As, Sb) are theoretically evaluated through density functional theory (DFT) and ab initio simulations in this paper.

Enhancement of tunneling current in phosphorene tunnel field effect transistors by surface defects

2018 ◽  
Vol 20 (8) ◽  
pp. 5699-5707 ◽  
Author(s):  
Juan Lu ◽  
Zhi-Qiang Fan ◽  
Jian Gong ◽  
Jie-Zhi Chen ◽  
Huhe ManduLa ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Field Effect ◽  
Density Functional ◽  
Surface Defects ◽  
Field Effect Transistors ◽  
Tunneling Current ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Nitrogen Phosphorus

The effects of the staggered double vacancies, hydrogen (H), 3d transition metals, for example cobalt, and semiconductor covalent atoms, for example, germanium, nitrogen, phosphorus (P) and silicon adsorption on the transport properties of monolayer phosphorene were studied using density functional theory and non-equilibrium Green's function formalism.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

Ab Initio Calculation of Mechanical Properties of Stacking Fault in 3C-SiC: Effect of Stress and Doping

2012 ◽  
Vol 717-720 ◽  
pp. 415-418
Author(s):  
Yoshitaka Umeno ◽  
Kuniaki Yagi ◽  
Hiroyuki Nagasawa
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Density Functional ◽  
Stacking Faults ◽  
Single Layer ◽  
Local Strain ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Functional Theory ◽  
N Doping

We carry out ab initio density functional theory calculations to investigate the fundamental mechanical properties of stacking faults in 3C-SiC, including the effect of stress and doping atoms (substitution of C by N or Si). Stress induced by stacking fault (SF) formation is quantitatively evaluated. Extrinsic SFs containing double and triple SiC layers are found to be slightly more stable than the single-layer extrinsic SF, supporting experimental observation. Effect of tensile or compressive stress on SF energies is found to be marginal. Neglecting the effect of local strain induced by doping, N doping around an SF obviously increase the SF formation energy, while SFs seem to be easily formed in Si-rich SiC.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

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