Publisher's Note: Seebeck coefficient of thermoelectric molecular junctions: First-principles calculations [Phys. Rev. B79, 193101 (2009)]

2009 ◽  
Vol 79 (19) ◽  
Author(s):  
Yu-Shen Liu ◽  
Yu-Chang Chen
Keyword(s):  
Seebeck Coefficient ◽  
First Principles ◽  
Molecular Junctions ◽  
First Principles Calculations

Giant magnetoresistance and perfect spin filter effects in manganese phthalocyanine based molecular junctions

Nanoscale ◽  
2017 ◽  
Vol 9 (34) ◽  
pp. 12684-12689 ◽  
Author(s):  
L. L. Tao ◽  
J. Wang
Keyword(s):  
First Principles ◽  
Giant Magnetoresistance ◽  
Molecular Junctions ◽  
Molecular Junction ◽  
First Principles Calculations ◽  
Spin Filter ◽  
Magnetoresistance Effect ◽  
Filter Effects

The spin-filter transport and magnetoresistance effect in the manganese phthalocyanine based molecular junction are investigated by first-principles calculations.

scholarly journals First-Principle Investigations on the Electronic and Transport Properties of PbBi2Te2X2 (X=S/Se/Te) Monolayers

Nanomaterials ◽  
2021 ◽  
Vol 11 (11) ◽  
pp. 2979
Author(s):  
Weiliang Ma ◽  
Jing Tian ◽  
Pascal Boulet ◽  
Marie-Christine Record
Keyword(s):  
Seebeck Coefficient ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
First Principles ◽  
Tensile Strain ◽  
First Principle ◽  
First Principles Calculations ◽  
Strain Effects ◽  
Maximum Value

This paper reports first-principles calculations on PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 monolayers. The strain effects on their electronic and thermoelectric properties as well as on their stability have been investigated. Without strain, the PbBi2Te4 monolayer exhibits highest Seebeck coefficient with a maximum value of 671 μV/K. Under tensile strain the highest power factor are 12.38×1011 Wm−1K−2s−1, 10.74×1011 Wm−1K−2s−1 and 6.51×1011 Wm−1K−2s−1 for PbBi2Te2S2, PbBi2Te2Se2 and PbBi2Te4 at 3%, 2% and 1% tensile strains, respectively. These values are 85.9%, 55.0% and 3.3% larger than those of the unstrained structures.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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