First-Principles Calculations of Barrier Heights and Valence-Band Offsets

2004 ◽  
pp. 181-188
Author(s):  
Winfried Mönch
Keyword(s):  
Valence Band ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Offsets ◽  
Barrier Heights

Stability and Band Offsets of SiC/GaN, SiC/AlN, and AlN/GaN Heterostructures

1996 ◽  
Vol 449 ◽  
Author(s):  
J. A. Majewski ◽  
M. Städele ◽  
P. Vogl
Keyword(s):  
Valence Band ◽  
First Principles ◽  
Valence Band Maximum ◽  
Type I ◽  
First Principles Calculations ◽  
Band Offsets ◽  
Structural And Electronic Properties ◽  
Transitivity Rule ◽  
Gan Heterostructure ◽  
Mixed Layers

ABSTRACTWe present first-principles calculations of structural and electronic properties of heterova-lent SiC/GaN, SiC/AIN, and isovalent AIN/GaN heterostructures that are grown pseudo-morphically on (001) or (110) SiC substrates. For the polar interfaces, we have investigated reconstructed stoichiometric interfaces consisting of one and two mixed layers with lateral c(2 × 2), 2 × 1, 1 × 2, and 2 × 2 arrangements. The preferred bonding configurations of the reconstructed interfaces are found to be Si-N and Ga-C. With respect to vacuum, the valence band maximum is found to be highest in SiC and lowest in A1N. In these systems, the valence band offsets deviate substantially from the transitivity rule and depend sensitively on the microscopic details of the interface geometry. The SiC/AIN and AIN/GaN heterostructures are predicted to be of type I, whereas SiC/GaN heterostructure can be of type I or II.

Atomic Structure of CaSi2/Si Interfaces

1989 ◽  
Vol 159 ◽  
Author(s):  
Chris G. Van De Walle
Keyword(s):  
Schottky Barrier ◽  
Atomic Structure ◽  
First Principles ◽  
State Of The Art ◽  
Interfacial Structure ◽  
First Principles Calculations ◽  
Barrier Heights

ABSTRACTThe CaSi2/Si interface is studied with state-of-the-art first-principles calculations. Various models for the interfacial structure are examined, in which the Ca atoms at the interface exhibit 5-, 6-, 7-, or 8-fold coordination. The structures with sevenfold coordination (as in bulk CaSi2) have the lowest energy. However, the sixfold- and eightfold-coordinated structures are only ∼0.1 eV higher in energy. Schottky barrier heights are briefly discussed.

scholarly journals Fluorographane: a promising material for bipolar doping of MoS2

2015 ◽  
Vol 17 (41) ◽  
pp. 27636-27641 ◽  
Author(s):  
Deniz Çakır ◽  
Francois M. Peeters
Keyword(s):  
Schottky Barrier ◽  
First Principles ◽  
Promising Material ◽  
First Principles Calculations ◽  
Barrier Heights ◽  
P Type

Using first principles calculations we show that one can realize vanishing n-type/p-type Schottky barrier heights when contacting MoS2 to fluorographane.

Effects of Substrate Orientation on the Valence Band Splittings and Valence Band Offsets in GaN and AlN Films

1997 ◽  
Vol 482 ◽  
Author(s):  
J. A. Majewski ◽  
M. Städele
Keyword(s):  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
Stacking Fault ◽  
Type I ◽  
Band Offsets ◽  
Substrate Orientation ◽  
First Principles Study

AbstractWe present a first-principles study of heteroepitaxial interfaces between GaN and both cubic as well as wurtzite AlN substrates oriented along main cubic or hexagonal directions and of stacking fault interfaces between cubic and wurtzite GaN. Our calculations show that all studied heterostructures are of type I. Valence band offsets for GaN/AlN are nearly independent of the substrate orientation and of the order of 0.8 eV. The valence and conduction band offsets for a stacking fault interface are predicted to be 40 meV and 175 meV, respectively.

scholarly journals Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations

2011 ◽  
Vol 109 (8) ◽  
pp. 083721 ◽  
Author(s):  
C. C. Shieh ◽  
X. Y. Cui ◽  
B. Delley ◽  
C. Stampfl
Keyword(s):  
Valence Band ◽  
Electric Fields ◽  
First Principles ◽  
Band Offsets

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.

Electronic structure and transport properties of ternary skutterudite: CoX3/2Y3/2

2009 ◽  
Vol 1166 ◽  
Author(s):  
Dmitri Volja ◽  
Marco Fornari ◽  
Boris Kozinsky ◽  
Nicola Marzari
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Valence Band ◽  
Power Factor ◽  
First Principles ◽  
First Principles Calculations ◽  
Wannier Functions ◽  
Effective Masses ◽  
Fundamental Cause ◽  
Parabolic Dispersion

AbstractElectronic properties of ternary skutterudites AX3/2Y3/2 (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb3. Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.

First Principles Study of Metal/Bi2Te3Interfaces: Implications to Improve Contact Resistance

2009 ◽  
Vol 1166 ◽  
Author(s):  
Ka Xiong ◽  
Weichao Wang ◽  
Husam N Alshareef ◽  
Rahul P Gupta ◽  
John B White ◽  
...  
Keyword(s):  
Experimental Data ◽  
Contact Resistance ◽  
First Principles ◽  
Ohmic Contacts ◽  
First Principles Calculations ◽  
Interface Formation ◽  
Band Offsets ◽  
Surface Termination ◽  
First Principles Study ◽  
Formation Energies

AbstractWe investigate the band offsets and stability for Ni/Bi2Te3and Co/Bi2Te3interfaces by first principles calculations. It is found that the surface termination strongly affects the band offsets. Ni and Co are found to form Ohmic contacts to Bi2Te3. The interface formation energies for Co/Bi2Te3interfaces are much lower than those of Ni/Bi2Te3interfaces. Our calculations are consistent with the experimental data.

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