MgO∕Ag(001)interface structure and STM images from first principles

We systematically study the influence of interface configuration and strain on the electronic and transport properties of lateral MoS2/graphene heterostructures by first-principles calculations and quantum transport simulations.

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First-principles investigation forM(CO)n/Ag(110)(M=Fe,Co, Ni, Cu, Zn, and Ag;n=1,2) systems: Geometries, STM images, and vibrational frequencies

Physical Review B ◽

10.1103/physrevb.65.035415 ◽

2001 ◽

Vol 65 (3) ◽

Cited By ~ 4

Author(s):

Lan-Feng Yuan ◽

Jinlong Yang ◽

Qunxiang Li ◽

Qing-Shi Zhu

Keyword(s):

First Principles ◽

Vibrational Frequencies ◽

Stm Images

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Dynamical Simulation of SiO2/4H-SiC(0001) Interface Oxidation Process: from First-Principles

Materials Science Forum ◽

10.4028/www.scientific.net/msf.556-557.615 ◽

2007 ◽

Vol 556-557 ◽

pp. 615-620 ◽

Cited By ~ 6

Author(s):

Toshiharu Ohnuma ◽

Atsumi Miyashita ◽

Misako Iwasawa ◽

Masahito Yoshikawa ◽

Hidekazu Tsuchida

Keyword(s):

Molecular Dynamics ◽

First Principles ◽

Oxidation Process ◽

Plane Waves ◽

Interface Layer ◽

Interface Structure ◽

Sio2 Layer ◽

Dynamics Simulation ◽

Carbon Clusters ◽

Dynamical Simulation

We performed the dynamical simulation of the SiO2/4H-SiC(0001) interface oxidation process using first-principles molecular dynamics based on plane waves, supercells, and the projector augmented wave method. The slab model has been used for the simulation. The heat-and-cool method is used to prepare the initial interface structure. In this initial interface structure, there is no transition oxide layer or dangling bond at the SiO2/SiC interface. As the trigger of the oxidation process, the carbon vacancy is introduced in the SiC layer near the interface. The oxygen molecules are added one by one to the empty sphere in the SiO2 layer near the interface in the simulation of the oxidation process. The molecular dynamics simulation is carried out at 2500 K. The oxygen molecule is dissociated and forms bonds with the Si atom in the SiO2 layer. The atoms of Si in the SiC layer at the SiO2/4H-SiC(0001) interface are oxidized to form the SiO2 layer. Carbon clusters, which are considered one of the candidate structures of the interface traps, are formed in the interface layer. Oxygen molecules react with the carbon clusters and formed CO molecules.

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Interface structure of nanodiamond composite films: First-principles studies

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2014.02.063 ◽

2014 ◽

Vol 599 ◽

pp. 183-187 ◽

Cited By ~ 5

Author(s):

Xuejie Liu ◽

Suhui Zhang ◽

Yongjun Jiang ◽

Yuan Ren

Keyword(s):

First Principles ◽

Composite Films ◽

Interface Structure

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The Role of Preparation Conditions on the SIC(001) Surface Reconstructions: A First Principles Study

MRS Proceedings ◽

10.1557/proc-492-59 ◽

1997 ◽

Vol 492 ◽

Author(s):

Giulia Galli ◽

Alessandra Catellani ◽

Francois Gygi

Keyword(s):

Molecular Dynamics ◽

Thermal Properties ◽

Thermal Treatment ◽

First Principles ◽

Surface Geometry ◽

First Principles Study ◽

Preparation Conditions ◽

Surface Reconstructions ◽

Stm Images

ABSTRACTUsing first principles molecular dynamics, we have studied the reconstructions and thermal properties of the (001) surfaces of cubic SiC. Our calculations show that C-terminated surfaces can have different reconstructions, depending on preparation conditions and thermal treatment, and that the Si-terminated surface geometry can be substantially affected by the presence of stress. Our findings allow us to interpret recent experiments about (001) SiC surfaces, in particular STM images.

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Interface Structure Prediction from First-Principles

The Journal of Physical Chemistry C ◽

10.1021/jp5010852 ◽

2014 ◽

Vol 118 (18) ◽

pp. 9524-9530 ◽

Cited By ~ 21

Author(s):

Xin Zhao ◽

Qiang Shu ◽

Manh Cuong Nguyen ◽

Yangang Wang ◽

Min Ji ◽

...

Keyword(s):

First Principles ◽

Structure Prediction ◽

Interface Structure

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First-principles study of interface relaxation effects on interface structure, band structure and optical property of InAs/GaSb superlattices

Acta Physica Sinica ◽

10.7498/aps.61.117301 ◽

2012 ◽

Vol 61 (11) ◽

pp. 117301

Author(s):

Sun Wei-Feng ◽

Zheng Xiao-Xia

Keyword(s):

Optical Property ◽

Band Structure ◽

First Principles ◽

Interface Structure ◽

First Principles Study ◽

Relaxation Effects

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

Scientific Reports ◽

10.1038/s41598-021-04234-3 ◽

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.

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