First-principles calculations of band-edge electronic states of silicon quantum wires

1994 ◽  
Vol 50 (19) ◽  
pp. 14223-14227 ◽  
Author(s):  
R. J. Needs ◽  
S. Bhattacharjee ◽  
K. J. Nash ◽  
A. Qteish ◽  
A. J. Read ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Wires ◽  
Electronic States ◽  
Band Edge ◽  
First Principles Calculations ◽  
Silicon Quantum Wires

First-Principles Calculations of the Electronic Properties of Silicon Quantum Wires

1993 ◽  
Vol 70 (13) ◽  
pp. 2050-2050 ◽  
Author(s):  
A. J. Read ◽  
R. J. Needs ◽  
K. J. Nash ◽  
L. T. Canham ◽  
P. D. J. Calcott ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Quantum Wires ◽  
First Principles Calculations ◽  
Silicon Quantum Wires

First-principles calculations of the electronic properties of silicon quantum wires

1992 ◽  
Vol 69 (8) ◽  
pp. 1232-1235 ◽  
Author(s):  
A. J. Read ◽  
R. J. Needs ◽  
K. J. Nash ◽  
L. T. Canham ◽  
P. D. J. Calcott ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Quantum Wires ◽  
First Principles Calculations ◽  
Silicon Quantum Wires

Ultrafast Carrier Dynamics, Optical Amplification, and Lasing in Nanocrystal Quantum Dots

MRS Bulletin ◽  
2001 ◽  
Vol 26 (12) ◽  
pp. 998-1004 ◽  
Author(s):  
Victor I. Klimov ◽  
Moungi G. Bawendi
Keyword(s):  
Quantum Dots ◽  
Quantum Wells ◽  
Quantum Wires ◽  
Electronic States ◽  
Three Dimensions ◽  
Band Edge ◽  
Lasing Threshold ◽  
Wide Energy Range ◽  
Band Edge Emission ◽  
Edge States

Semiconductor materials are widely used in both optically and electrically pumped lasers. The use of semiconductor quantum wells (QWs) as optical-gain media has resulted in important advances in laser technology. QWs have a two-dimensional, step-like density of electronic states that is nonzero at the band edge, enabling a higher concentration of carriers to contribute to the band-edge emission and leading to a reduced lasing threshold, improved temperature stability, and a narrower emission line. A further enhancement in the density of the band-edge states and an associated reduction in the lasing threshold are in principle possible using quantum wires and quantum dots (QDs), in which the confinement is in two and three dimensions, respectively. In very small dots, the spacing of the electronic states is much greater than the available thermal energy (strong confinement), inhibiting thermal depopulation of the lowest electronic states. This effect should result in a lasing threshold that is temperatureinsensitive at an excitation level of only 1 electron-hole (e-h) pair per dot on average. Additionally, QDs in the strongconfinement regime have an emission wavelength that is a pronounced function of size, adding the advantage of continuous spectral tunability over a wide energy range simply by changing the size of the dots.

First-principles calculations: half-metallic Au–V(Cr) quantum wires as spin filters

2009 ◽  
Vol 20 (9) ◽  
pp. 095201 ◽  
Author(s):  
Y Min ◽  
K L Yao ◽  
Z L Liu ◽  
G Y Gao ◽  
H G Cheng ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Wires ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Spin Filters

scholarly journals Electronic structure and thermal conductance of the MASnI3/Bi2Te3 interface: a first-principles study

2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Masayuki Morimoto ◽  
Shoya Kawano ◽  
Shotaro Miyamoto ◽  
Koji Miyazaki ◽  
Shuzi Hayase ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Composite Material ◽  
First Principles ◽  
High Performance ◽  
Thermal Conductance ◽  
Electronic States ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Interfacial Thermal Conductance ◽  
Interface Structures

AbstractTo develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.

Interface States in SiO2/4H-SiC(0001) Interfaces from First-Principles: Effects of Si-Si Bonds and of Nitrogen Atom Termination

2005 ◽  
Vol 483-485 ◽  
pp. 573-576 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Hidekazu Tsuchida ◽  
Tamotsu Jikimoto ◽  
Atsumi Miyashita ◽  
Masahito Yoshikawa
Keyword(s):  
Nitrogen Atom ◽  
Valence Band ◽  
First Principles ◽  
Interface States ◽  
Band Edge ◽  
Valence Band Edge ◽  
First Principles Calculations ◽  
Dangling Bond

First-principles calculations for the abrupt SiO2/4H-SiC interfaces accounting for Si-Si bonding and Nitrogen atom termination have been performed. Interface states due to Si-Si bonds appear at the valence band edge. Interface states at the midgap vanish when N atom terminates the Si dangling bond, but the interface states arising from the Si-N bonds appear at the valence band edge at the same time.

scholarly journals Electronic States of Sulfur Doped TiO2 by First Principles Calculations

2004 ◽  
Vol 45 (7) ◽  
pp. 1987-1990 ◽  
Author(s):  
Tomoyuki Yamamoto ◽  
Fumie Yamashita ◽  
Isao Tanaka ◽  
Eiichiro Matsubara ◽  
Atsushi Muramatsu
Keyword(s):  
First Principles ◽  
Electronic States ◽  
First Principles Calculations

Electronic properties and lattice configurations of Au/CH3NH3PbI3 interface

2017 ◽  
Vol 31 (18) ◽  
pp. 1750199 ◽  
Author(s):  
F. J. Si ◽  
W. Hu ◽  
F. L. Tang ◽  
Y. W. Cheng ◽  
H. T. Xue
Keyword(s):  
Binding Energy ◽  
Charge Density ◽  
Density Of States ◽  
First Principles ◽  
Lattice Mismatch ◽  
Lattice Structure ◽  
Electronic States ◽  
Density Difference ◽  
First Principles Calculations ◽  
Charge Density Difference

The lattice structure, interface binding energy, density of states, charge density difference and Bader charges of Au (100)/CH3NH3PbI3 (MAPbI3) (100) interface were studied with the first-principles calculations. The lattice mismatch of the Au (100)/MAPbI3 (100) interface is 3.48%. The interface binding energy is −0.124 J/m2. There is a small amount of electronic states nearby the interface through analyzing the density of states of the interface. In addition, the atom orbital has hybridizations nearby the interface. Through analyzing charge density difference and Bader charges, it is found that there is obvious charge transfer at the interface.

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