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.

Negative Differential Resistance Induced by Intermolecular Interaction in Molecular Device

2011 ◽  
Vol 181-182 ◽  
pp. 312-315
Author(s):  
Cai Juan Xia ◽  
Ying Tang Zhang ◽  
Xue Jun Zai
Keyword(s):  
Charge Transfer ◽  
Transport Properties ◽  
Molecular Complex ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Differential Resistance ◽  
First Principles Calculation ◽  
Molecular Device ◽  
Applied Bias ◽  
Donor Acceptor

Based on nonequilibrium Green’s function and first-principles calculation, we investigate the transport properties of the molecule device with a donor-acceptor molecular complex sandwiched between two electrodes. Numerical results show that a negative differential resistance under applied bias can be observed. The mechanism of negative differential resistance is mainly induced by the orbital match of molecule and electrodes as well as intermolecular charge transfer.

scholarly journals Strain induced quantum spin Hall insulator in monolayer β-BiSb from first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (44) ◽  
pp. 27816-27822 ◽  
Author(s):  
Weiyang Yu ◽  
Chun-Yao Niu ◽  
Zhili Zhu ◽  
Xiaolin Cai ◽  
Liwei Zhang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Quantum Transport ◽  
Topological Insulator ◽  
First Principles ◽  
Electronic Devices ◽  
Quantum Spin ◽  
Lower Power ◽  
First Principles Study ◽  
Potential Applications ◽  
Quantum Spin Hall

Topological insulator (TI) is a peculiar phase of matter exhibiting excellent quantum transport properties with potential applications in lower-power-consuming electronic devices.

CONTACT EFFECTS ON TRANSPORT PROPERTIES OF SEMICONDUCTING CARBON NANOTUBES CONNECTED TO METALLIC ELECTRODES

2006 ◽  
Vol 13 (02n03) ◽  
pp. 309-311
Author(s):  
NOBUHIKO KOBAYASHI ◽  
TAISUKE OZAKI ◽  
KENJI HIROSE
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Energy Level ◽  
Transport Properties ◽  
Transmission Spectrum ◽  
First Principles ◽  
Band Gap Energy ◽  
First Principles Calculation ◽  
Gap Energy ◽  
Metallic Electrodes

We present the first-principles calculation of transport properties of a semiconducting carbon nanotube connected to aluminum metallic electrodes. The transmission spectrum of the nanotube shows a decrease in the band-gap energy level but has a finite value due to the hybridization of the metallic states of the electrodes.

Length-dependent rectification and negative differential resistance in heterometallic n-alkanedithiol junctions

RSC Advances ◽  
2015 ◽  
Vol 5 (18) ◽  
pp. 13917-13922 ◽  
Author(s):  
Jian Shao ◽  
X. Y. Zhang ◽  
Yue Zheng ◽  
Biao Wang ◽  
Yun Chen
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Differential Resistance ◽  
First Principles Calculations

The transport properties of heterometallic n-alkanedithiol junctions were investigated via first-principles calculations.

scholarly journals Pressure Effect of the Vibrational and Thermodynamic Properties of Chalcopyrite-Type Compound AgGaS2: A First-Principles Investigation

Materials ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 2370 ◽  
Author(s):  
Jianhui Yang ◽  
Qiang Fan ◽  
You Yu ◽  
Weibin Zhang
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Structural Parameters ◽  
Structural Phase ◽  
First Principles Calculation ◽  
Optical Phonons ◽  
Phonon Modes ◽  
Type Compound ◽  
Center Point

To explore the structural, vibrational, and thermodynamic properties of the chalcopyrite-type compound AgGaS2 under pressure, we applied hydrostatic pressure to the relaxed compound based on the first principles calculation and quasi-harmonic approximation. The structural parameters, including lattice constants and bond lengths decrease monotonically with the increasing pressure. The phonon dispersion curves under various pressures reveal the structural phase transition of chalcopyrite-type compound AgGaS2 at about 4 GPa. The intrinsic mechanism of thermal conductivity for the chalcopyrite-type compound AgGaS2 has been shown with phonon anharmonicity. The frequencies of the optical phonons at the center point Γ of the first Brillouin zone were calculated with the longitudinal optical–transverse optical (LO–TO) splitting mode. The dependence of the frequencies of the optical phonons on the pressure provides the information for the Raman spectroscopic study under high pressure. The pressure dependence of the Grüneisen parameters indicates that the instability of chalcopyrite-type compound AgGaS2 is associated with the softening of the acoustic phonon modes at around the center point Γ. The thermal conductivity for chalcopyrite-type compound AgGaS2 could be reduced by applying external pressure. The various thermodynamic properties, such as the Helmholtz free energy, entropy, and heat capacity, at different temperatures and pressures were discussed and analyzed based on the phonon properties.

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