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

2004 ◽  
Vol 70 (12) ◽  
Author(s):  
N. Lopez ◽  
S. Valeri
Keyword(s):  
First Principles ◽  
Interface Structure ◽  
Stm Images

Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products

2007 ◽  
Vol 437 (1-3) ◽  
pp. 73-78 ◽  
Author(s):  
G. Teobaldi ◽  
W.A. Hofer ◽  
O. Bikondoa ◽  
C.L. Pang ◽  
G. Cabailh ◽  
...  
Keyword(s):  
First Principles ◽  
Water Adsorption ◽  
Adsorption And Dissociation ◽  
Stm Images

Influence of the interface structure and strain on the rectification performance of lateral MoS2/graphene heterostructure devices

2022 ◽  
Author(s):  
Shun Song ◽  
Jian Gong ◽  
Xiangwei Jiang ◽  
Shenyuan Yang
Keyword(s):  
Transport Properties ◽  
Quantum Transport ◽  
First Principles ◽  
Interface Structure ◽  
First Principles Calculations ◽  
Heterostructure Devices

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.

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

2007 ◽  
Vol 556-557 ◽  
pp. 615-620 ◽  
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.

Interface structure of nanodiamond composite films: First-principles studies

2014 ◽  
Vol 599 ◽  
pp. 183-187 ◽  
Author(s):  
Xuejie Liu ◽  
Suhui Zhang ◽  
Yongjun Jiang ◽  
Yuan Ren
Keyword(s):  
First Principles ◽  
Composite Films ◽  
Interface Structure

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

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.

Interface Structure Prediction from First-Principles

2014 ◽  
Vol 118 (18) ◽  
pp. 9524-9530 ◽  
Author(s):  
Xin Zhao ◽  
Qiang Shu ◽  
Manh Cuong Nguyen ◽  
Yangang Wang ◽  
Min Ji ◽  
...  
Keyword(s):  
First Principles ◽  
Structure Prediction ◽  
Interface Structure

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.

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