scholarly journals Steady-state density functional theory for thermoelectric effects

2019 ◽  
Vol 100 (19) ◽  
Author(s):  
N. Sobrino ◽  
R. D'Agosta ◽  
S. Kurth
Keyword(s):  
Density Functional Theory ◽  
Steady State ◽  
Density Functional ◽  
State Density ◽  
Thermoelectric Effects ◽  
Functional Theory

Spin-dependent electron transport through a Mn-phthalocyanine molecule — A steady-state density functional theory (SS-DFT) study

2016 ◽  
Vol 94 (12) ◽  
pp. 1002-1005 ◽  
Author(s):  
Shuanglong Liu ◽  
Yongjie Xi ◽  
Na Guo ◽  
Kah Meng Yam ◽  
Chun Zhang
Keyword(s):  
Density Functional Theory ◽  
Steady State ◽  
Density Functional ◽  
Electron Tunneling ◽  
State Density ◽  
Functional Theory ◽  
Tunneling Mechanism ◽  
Filtering Efficiency ◽  
Phthalocyanine Molecule ◽  
Majority Spin

We generalize the recently proposed steady-state density functional theory (SS-DFT) to spin-dependent cases and theoretically investigate the electronic and transport properties of a Mn-phthalocyanine molecule sandwiched between two graphene nanoribbon leads. The junction filters spin-up (minority spin) electrons while allowing spin-down (majority spin) electrons to pass with a filtering efficiency of about 99.5% at low biases. The spin-down electrons are found to tunnel through the junction via the HOMO orbital of the Mn-phthalocyanine molecule. Detailed analysis of the spin-dependent electron tunneling mechanism as well as the electronic/magnetic properties of the junction is presented.

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

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