Atomic Structure of CaSi2/Si Interfaces

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.

Fluorographane: a promising material for bipolar doping of MoS2

Physical Chemistry Chemical Physics ◽

10.1039/c5cp04438c ◽

2015 ◽

Vol 17 (41) ◽

pp. 27636-27641 ◽

Cited By ~ 7

Author(s):

Deniz Çakır ◽

Francois M. Peeters

Keyword(s):

Schottky Barrier ◽

First Principles ◽

Promising Material ◽

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.

Schottky-barrier heights of metal/alpha-SiC{0001} interfaces by first-principles calculations

physica status solidi (c) ◽

10.1002/pssc.200675489 ◽

2007 ◽

Vol 4 (8) ◽

pp. 2972-2976 ◽

Cited By ~ 10

Author(s):

Shingo Tanaka ◽

Tomoyuki Tamura ◽

Kazuyuki Okazaki ◽

Shoji Ishibashi ◽

Masanori Kohyama

Keyword(s):

Schottky Barrier ◽

First Principles ◽

First-principles calculations of the electronic properties of SiC-based bilayer and trilayer heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c8cp03508c ◽

2018 ◽

Vol 20 (38) ◽

pp. 24726-24734 ◽

Cited By ~ 29

Author(s):

Song Li ◽

Minglei Sun ◽

Jyh-Pin Chou ◽

Jie Wei ◽

Huaizhong Xing ◽

...

Keyword(s):

Optical Absorption ◽

Electronic Properties ◽

Schottky Barrier ◽

First Principles ◽

Van Der Waals ◽

Absorption Efficiency ◽

The tunable Schottky barrier heights and optical absorption efficiency in van der Waals SiC-based heterostructures are investigated.

First-Principles Calculations of Schottky Barrier Heights of Monolayer Metal/6H-SiC{0001} Interfaces

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.47.2690 ◽

2006 ◽

Vol 47 (11) ◽

pp. 2690-2695 ◽

Cited By ~ 7

Author(s):

Shingo Tanaka ◽

Tomoyuki Tamura ◽

Kazuyuki Okazaki ◽

Shoji Ishibashi ◽

Masanori Kohyama

Keyword(s):

Schottky Barrier ◽

First Principles ◽

Influence of Interface Structure on Schottky Barrier Heights of α-Al2O3(0001)/Ni(111) interfaces: A First-Principles Study

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.47.2696 ◽

2006 ◽

Vol 47 (11) ◽

pp. 2696-2700 ◽

Cited By ~ 14

Author(s):

Siqi Shi ◽

Shingo Tanaka ◽

Masanori Kohyama

Keyword(s):

Schottky Barrier ◽

First Principles ◽

Interface Structure ◽

Barrier Heights ◽

First Principles Study

Ferroelectric Phase Transition and Material Property Studies Using State-of-the-Art First-Principles Calculations

Nihon Kessho Gakkaishi ◽

10.5940/jcrsj.54.226 ◽

2012 ◽

Vol 54 (4) ◽

pp. 226-231

Author(s):

Hiroki MORIWAKE

Keyword(s):

Phase Transition ◽

Material Property ◽

First Principles ◽

Ferroelectric Phase Transition ◽

Ferroelectric Phase ◽

State Of The Art ◽

First Principles Calculations

First-Principles Investigations of Hydrogen and Fluorine on Silicon Surfaces

MRS Proceedings ◽

10.1557/proc-259-375 ◽

1992 ◽

Vol 259 ◽

Cited By ~ 1

Author(s):

Chris G. Van De Walle

Keyword(s):

First Principles ◽

Etch Rate ◽

State Of The Art ◽

Interstitial Impurity ◽

Silicon Surfaces ◽

Hydrogen Solubility ◽

Energy Diagram

ABSTRACTState-of-the-art first-principles calculations allow detailed studies of the mechanisms by which hydrogen and fluorine interact with silicon. The results for hydrogen are presented in the form of an energy diagram which includes many different configurations. The theoretical values allow a discussion of issues such as hydrogen solubility, and desorption from a Si surface. For fluorine, we investigate the behavior as an interstitial impurity in the bulk, as well as Si-F interactions at or near the surface. A study of the insertion of F atoms into Si-Si bonds elucidates the microscopic mechanisms of etching, and the dependence of etch rate on doping. Thermodynamic aspects of HF etching are briefly discussed.