scholarly journals Electron-Transport Characteristics through Aluminum Oxide (100) and (012) in a Metal–Insulator–Metal Junction System: Density Functional Theory—Nonequilibrium Green Function Approach

ACS Omega ◽  
2020 ◽  
Vol 5 (3) ◽  
pp. 1717-1724 ◽  
Author(s):  
Ji Il Choi ◽  
Han Seul Kim ◽  
Young Shik Shin ◽  
Christopher Johnson ◽  
Nadezda Fomina ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Green Function ◽  
Aluminum Oxide ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Insulator ◽  
Metal Insulator Metal ◽  
Nonequilibrium Green Function ◽  
Green Function Approach

scholarly journals Hafnium-Zirconium Oxide Interface Models with Semiconductor and Metal for Ferroelectric Devices

2021 ◽  
Author(s):  
Kisung Chae ◽  
Andrew C Kummel ◽  
Kyeongjae Cho
Keyword(s):  
Density Functional Theory ◽  
Zirconium Oxide ◽  
Density Functional ◽  
Oxide Interface ◽  
Functional Theory ◽  
Metal Insulator ◽  
Metal Insulator Semiconductor ◽  
Metal Insulator Metal ◽  
Mis Structures

Density functional theory (DFT) is employed to investigate ferroelectric (FE) hafnium-zirconium oxide stack models for both metal-insulator-metal (MIM) and metal-insulator-semiconductor (MIS) structures. The role of dielectric (DE) interlayers at the...

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

2019 ◽  
Vol 21 (9) ◽  
pp. 5243-5252 ◽  
Author(s):  
Xifeng Yang ◽  
Fangxin Tan ◽  
Yaojun Dong ◽  
Hailin Yu ◽  
Yushen Liu
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Transition Metal ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Functional Theory ◽  
Green Function Method ◽  
Single Spin

Based on the non-equilibrium Green function method combined with density functional theory, we investigate the spin-resolved transport through transition metal (TM) (= Cr, Mn, Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon (ZGNR) electrodes.

scholarly journals Transport properties of the lateral multilayer/monolayer PtSe2 diode

2021 ◽  
Author(s):  
F. zandvakili ◽  
M. Berahman
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Density Functional ◽  
Reverse Bias ◽  
Forward Bias ◽  
Voltage Characteristic ◽  
Density Of State ◽  
Current Voltage Characteristic ◽  
Functional Theory ◽  
Current Voltage

Abstract A heterostructure of trilayer/monolayer platinum diselenide has been introduced and further studied. Applying the non-equilibrium green function tuned with density functional theory, it has been shown that such a junction forms a diode structure. The current voltage characteristic shows proper diode characteristics in nanoscale. Using the transmission spectrum and projected density of state, we have demonstrated that in forward bias, the conduction band and the valence band are aligned. Therefore, the possibility of tunneling enhances and this leads to the increase of current while in reverse bias such a possibility does not exist. We have also investigated the atoms of the junction and have identified the effective ones in the transmission.

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