scholarly journals Influence of the Contact Geometry and Counterions on the Current Flow and Charge Transfer in Polyoxometalate Molecular Junctions: A Density Functional Theory Study

2021 ◽  
Vol 125 (6) ◽  
pp. 3599-3610 ◽  
Author(s):  
Paul Lapham ◽  
Laia Vilà-Nadal ◽  
Leroy Cronin ◽  
Vihar P. Georgiev
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Current Flow ◽  
Contact Geometry ◽  
Molecular Junctions ◽  
Density Functional Theory Study ◽  
Functional Theory

Electron transport in doped fullerene molecular junctions

2017 ◽  
Vol 06 (02) ◽  
pp. 1750019
Author(s):  
Milanpreet Kaur ◽  
Ravinder Singh Sawhney ◽  
Derick Engles
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electron Transport ◽  
Density Functional ◽  
Molecular Junctions ◽  
Gold Electrodes ◽  
Zener Diode ◽  
Functional Theory ◽  
Nonequilibrium Conditions ◽  
Junction Diode

The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au–C[Formula: see text]Li4–Au and Au–C[Formula: see text]Ne4–Au devices behave as an ordinary p–n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

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