scholarly journals Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study

2017 ◽  
Vol 19 (48) ◽  
pp. 32617-32625 ◽  
Author(s):  
Fan Zheng ◽  
Hieu H. Pham ◽  
Lin-Wang Wang
Keyword(s):  
Ab Initio ◽  
Atomic Structure ◽  
Band Alignment ◽  
Interfacial Structure ◽  
Band Offset ◽  
Ab Initio Study

The band offset of the c-Si/a-SiO2 interface does not depend on the details of the interfacial structure.

scholarly journals Ab initio study of the effect of 2D layer rippling on the electronic properties of 2D/H-terminated diamond (100) heterostructures

2021 ◽  
Author(s):  
Pegah S. Mirabedini ◽  
Mahesh R. Neupane ◽  
P. Alex Greaney
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Hexagonal Boron Nitride ◽  
Band Alignment ◽  
Band Offset ◽  
Ab Initio Study ◽  
Structural And Electronic Properties ◽  
Clustering Approach ◽  
Hole Confinement ◽  
Corrugated Structure

AbstractWe report an ab initio study of the effect of rippling on the structural and electronic properties of the hexagonal Boron Nitride (hBN) and graphene two-dimensional (2D) layers and heterostructures created by placing these layers on the Hydrogen-terminated (H-) diamond (100) surface. Surprisingly, in graphene, rippling does not open a band gap at the Dirac point but does cause the Dirac cone to be shifted and distorted. For the 2D/H-diamond (100) heterostructures, a combined sampling and a clustering approach were used to find the most favorable alignment of the 2D layers. Heterostructures with rippled layers were found to be the most stable. A larger charge transfer was observed in the heterostructures with rippled hBN (graphene) than their planner counterparts. Band offset analysis indicates a Type-II band alignment for both the wavy and planar heterostructures, with the corrugated structure having stronger hole confinement due to the larger valence band offset between the hBN layer and the H-diamond (100) surface. Graphic abstract

Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4

2009 ◽  
Vol 149 (11-12) ◽  
pp. 425-428 ◽  
Author(s):  
A. Kalinko ◽  
A. Kuzmin ◽  
R.A. Evarestov
Keyword(s):  
Ab Initio ◽  
Atomic Structure ◽  
Ab Initio Study

Role of Adsorbed H, C, O, and CO on the Atomic Structure of Free and MgO(100)-Supported Ir4 Clusters: An ab Initio Study

2010 ◽  
Vol 114 (37) ◽  
pp. 15653-15660 ◽  
Author(s):  
Vladan Stevanović ◽  
Željko Šljivancanin ◽  
Alfonso Baldereschi
Keyword(s):  
Ab Initio ◽  
Atomic Structure ◽  
Ab Initio Study

scholarly journals Tailoring spintronic and opto-electronic characteristics of bilayer AlN through MnOx clusters intercalation; an ab initio study

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15167-15176
Author(s):  
Irfan Ahmed ◽  
Yong Shuai ◽  
Muhammad Rafique ◽  
Mukhtiar Ahmed Mahar ◽  
Abdul Sattar Larik
Keyword(s):  
Ab Initio ◽  
Bond Length ◽  
Atomic Structure ◽  
Interlayer Distance ◽  
Side View ◽  
Ab Initio Study

Atomic structure of MnOx cluster intercalated bilayer AlN systems (side view), showing N–Al bond length and interlayer distance in Å, accordingly.

scholarly journals Ab-initio study of atomic structure and mechanical behaviour of Al/Fe intermetallic interfaces

2020 ◽  
Vol 174 ◽  
pp. 109481 ◽  
Author(s):  
Muhammad Zeeshan Khalid ◽  
Jesper Friis ◽  
Per Harald Ninive ◽  
Knut Marthinsen ◽  
Are Strandlie
Keyword(s):  
Ab Initio ◽  
Mechanical Behaviour ◽  
Atomic Structure ◽  
Ab Initio Study

Band offset control in ZnSe/BeTe heterojunctions: an ab initio study

1999 ◽  
Vol 121-122 ◽  
pp. 725
Author(s):  
P. Rodríguez-Hernández ◽  
M. González-Díaz ◽  
A. Muñoz
Keyword(s):  
Ab Initio ◽  
Band Offset ◽  
Ab Initio Study

Atomic structure of β-SiC(100) surfaces: an ab initio study

1995 ◽  
Vol 330 (3) ◽  
pp. 265-275 ◽  
Author(s):  
Hong Yan ◽  
Arthur P. Smith ◽  
Hannes Jónsson
Keyword(s):  
Ab Initio ◽  
Atomic Structure ◽  
Ab Initio Study
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