scholarly journals Investigation for Thermoelectric Properties of the MoS2 Monolayer–Graphene Heterostructure: Density Functional Theory Calculations and Electrical Transport Measurements

ACS Omega ◽  
2020 ◽  
Author(s):  
Sujee Kim ◽  
Changhoon Lee ◽  
Young Soo Lim ◽  
Ji-Hoon Shim
Keyword(s):  
Density Functional Theory ◽  
Thermoelectric Properties ◽  
Electrical Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Monolayer Graphene ◽  
Functional Theory ◽  
Mos2 Monolayer ◽  
Transport Measurements

First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

2017 ◽  
Vol 31 (25) ◽  
pp. 1750229 ◽  
Author(s):  
Xiangying Su ◽  
Hongling Cui ◽  
Weiwei Ju ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interlayer Spacing ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Mos2 Monolayer

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

Co-embedded sulfur vacant MoS2 monolayer as a promising catalyst for formaldehyde oxidation: a theoretical evaluation

2021 ◽  
Author(s):  
Thanadol Jitwatanasirikul ◽  
Thanthip Roongcharoen ◽  
Chirawat Chitpakdee ◽  
Siriporn Jungsuttiwong ◽  
Preeyaporn Poldorn ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Evaluation ◽  
Functional Theory ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Formaldehyde Oxidation ◽  
Complete Catalytic Oxidation

In this work, we theoretically evaluated the complete catalytic oxidation of formaldehyde (HCHO) catalyzed by a Cobalt embedded sulfur vacant MoS2 (Co_Sv-MoS2) monolayer. The density functional theory calculations demonstrate that...

scholarly journals Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

RSC Advances ◽  
2020 ◽  
Vol 10 (27) ◽  
pp. 16179-16186 ◽  
Author(s):  
Shalika R. Bhandari ◽  
D. K. Yadav ◽  
B. P. Belbase ◽  
M. Zeeshan ◽  
B. Sadhukhan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Density Functional ◽  
Double Perovskite ◽  
Density Functional Theory Calculations ◽  
Double Perovskites ◽  
Functional Theory ◽  
Perovskite Material

With the help of density functional theory calculations, we explored the recently synthesized double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a band gap of ∼0.6 eV.

Oxidative Etching of S-Vacancy Defective MoS2 Monolayer Upon Reaction with O2

2021 ◽  
Author(s):  
Lucas M. Farigliano ◽  
Patricia A. Paredes-Olivera ◽  
Eduardo Martin Patrito
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Mos2 Monolayer ◽  
Oxidative Etching

The reactions of O2 with S vacancy sites within a MoS2 monolayer were investigated using Density Functional Theory calculations. We considered the following defects: single S vacancy, double S vacancy,...

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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