scholarly journals Interband tunneling effects on materials transport properties using the first principles Wigner distribution

2021 ◽  
Vol 19 ◽  
pp. 100412
Author(s):  
Andrea Cepellotti ◽  
Boris Kozinsky
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Wigner Distribution ◽  
Interband Tunneling

scholarly journals Correction: Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study

2021 ◽  
Author(s):  
Ho Ngoc Nam ◽  
Ryo Yamada ◽  
Haruki Okumura ◽  
Tien Quang Nguyen ◽  
Katsuhiro Suzuki ◽  
...  
Keyword(s):  
Transition Metal ◽  
Transport Properties ◽  
Thermoelectric Material ◽  
First Principles ◽  
Defect Formation ◽  
Chem Phys ◽  
Intrinsic Defect ◽  
Transition Metal Doping ◽  
Metal Doping ◽  
First Principles Study

Correction for ‘Intrinsic defect formation and the effect of transition metal doping on transport properties in a ductile thermoelectric material α-Ag2S: a first-principles study’ by Ho Ngoc Nam et al., Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/d0cp06624a.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

First-principles study on photoelectric and transport properties of CsXBr3 (X = Ge, Sn) and blue phosphorus van der Waals heterojunctions

2021 ◽  
Vol 129 (3) ◽  
pp. 035302
Author(s):  
Mengli Yao ◽  
Xiaojiao Zhang ◽  
Tian Wu ◽  
Biao Liu ◽  
Mingjun Li ◽  
...  
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study

First-principles study on the dielectric and transport properties of the LiNbO3-type CdPbO3

2017 ◽  
Vol 31 (05) ◽  
pp. 1750032
Author(s):  
Jing Zhang ◽  
San Huang Ke ◽  
Derwyn A. Rowlands
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Electronic Devices ◽  
Differential Resistance ◽  
Uniaxial Crystal ◽  
Dielectric Constants ◽  
First Principles Calculation ◽  
Electric Transport ◽  
Phonon Modes ◽  
Ir And Raman

Using first-principles calculation method, we have investigated the zone-center phonon modes, dielectric and transport properties of the LiNbO3-type CdPbO3. The results show that the relatively large peaks of infrared (IR) and Raman spectra mainly come from the [Formula: see text] and [Formula: see text] modes, respectively. The dielectric constant calculations reveal that this compound is positive uniaxial crystal and has the large dielectric constants. By investigating the electric transport properties using gold as electrode, the interesting negative differential resistance (NDR) effect can be observed, which reveals this compound should have important application in semiconducting electronic devices.

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