scholarly journals First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixGe30−xandSr8Ga16SixGe30−x

2008 ◽  
Vol 77 (20) ◽  
Author(s):  
Emmanuel N. Nenghabi ◽  
Charles W. Myles
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Type I ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

Electric fields at the SiC/AlN and SiC/GaN polar interfaces

2000 ◽  
Vol 639 ◽  
Author(s):  
Morad Rouhani Laridjani ◽  
Pierre Masri ◽  
Jacek A. Majewski
Keyword(s):  
Electronic Properties ◽  
Valence Band ◽  
Electric Fields ◽  
Mixed Layer ◽  
First Principles ◽  
Type I ◽  
First Principles Calculations ◽  
Interface Charges ◽  
Structural And Electronic Properties

ABSTRACTWe present first-principles calculations of structural and electronic properties of heterovalent SiC/AlN and SiC/GaN heterostructures with wurtzite AlN and GaN films pseudomorphically grown on the 6H-SiC and 3C-SiC substrates along the c-axis. We have investigated reconstructed stoichiometric interfaces consisting of one mixed layer with various lateral arrangements. The preferred bonding configurations of the reconstructed interfaces are found to be Si-N and Ga-C. The calculated valence band discontinuities for SiC/AlN and SiC/GaN heterostructures lie in the range of 1.5 - 2.3 eV and 0.4 - 1.4 eV, respectively. The SiC/AlN heterostructures are predicted to be of type I, whereas SiC/GaN heterostructures can be of type I or II. The polarization induced interface charges are of the order of 4.8 × 1012cm−2 and 0.7 × 1012 cm−2 in SiC/AlN and SiC/GaN junctions, respectively.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations

2019 ◽  
Vol 568 ◽  
pp. 1-5 ◽  
Author(s):  
Sheng-Hai Zhu ◽  
Han Qin ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties
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