Analysis and evaluation of machine learning applications in materials design and discovery
M Golmohammadi, M Aryanpour - Materials Today Communications, 2023 - Elsevier
Abstract Machine Learning (ML) appears to have become the main and foremost approach
to both tackle the hurdles and exploit the opportunities of The Information Age. We present …
to both tackle the hurdles and exploit the opportunities of The Information Age. We present …
Adsorption of dissolved gases (CO, H2, CO2) produced by partial discharge in converter transformer oil by CuO (1, 2) and Ag2O (1, 2) clusters doped with MoTe2: A …
T Jiang, H Xie, H Wu, L Chen, M Bi, X Chen - Materials Today …, 2024 - Elsevier
Density functional theory (DFT) was used to analyze the effect of (CuO) n,(Ag 2 O) n (n= 1, 2)
cluster-doped MoTe 2 on the three gases (CO, H 2 and CO 2) adsorption performance and …
cluster-doped MoTe 2 on the three gases (CO, H 2 and CO 2) adsorption performance and …
Biaxial strain-modulated power conversion efficiency, electronic structures, and optical properties of type-II MoS2/BC6N vdW heterostructure: A density functional …
XW Jin, Y Xie, W Han, ZY Chen, XS Xiao… - Materials Today …, 2024 - Elsevier
The power conversion efficiency (PCE), electronic structures, and optical properties of a
novel MoS 2/BC 6 N van der Waals heterostructure (vdWH) were systematically investigated …
novel MoS 2/BC 6 N van der Waals heterostructure (vdWH) were systematically investigated …
One-step sputtering of MoSSe metastable phase as thin film and predicted thermodynamic stability by computational methods
OA López-Galán, T Boll, J Nogan, D Chassaing… - Scientific Reports, 2024 - nature.com
We present the fabrication of a MoS2− xSex thin film from a co-sputtering process using
MoS2 and MoSe2 commercial targets with 99.9% purity. The sputtering of the MoS2 and …
MoS2 and MoSe2 commercial targets with 99.9% purity. The sputtering of the MoS2 and …
First-principles study of metals, metalloids and halogens doped monolayer MoSe2 to tune its electronic properties
Owing to their small band-gap characteristics, two-dimensional transition metal
dichalcogenides (TMDCs) have garnered a lot of attention. Herein, we studied the electronic …
dichalcogenides (TMDCs) have garnered a lot of attention. Herein, we studied the electronic …
Deciphering dimensional transition effects in Bi2Se3 and Bi2Te3 topological insulators
Topological insulators, renowned for their exceptional electronic properties, exhibit
insulating interiors and conductive surfaces, rendering them highly suitable for quantum …
insulating interiors and conductive surfaces, rendering them highly suitable for quantum …
Ab Initio Studies of Electrocatalytic CO2 Reduction for Small Cu Cluster Supported on Polar Substrates
Small Cu clusters are excellent candidates for the electrocatalytic reduction of carbon
dioxide (CO2RR), and their catalytic performance is expected to be significantly influenced …
dioxide (CO2RR), and their catalytic performance is expected to be significantly influenced …
Tunability of electronic properties in the 2D MoS 2/α-tellurene/WS 2 heterotrilayer via biaxial strain and electric field
Alpha-tellurene (α-Te), a two-dimensional (2D) material that has been theoretically predicted
and experimentally verified, has garnered significant attention due to its unique properties …
and experimentally verified, has garnered significant attention due to its unique properties …
First-principles investigations of structural, electronic and optical properties of janus GaXY (X/YS, Se, Te)/GeAs van der Waals heterostructures for photovoltaic …
Z Hanan, M Adil, A Kamal, B Abir, B Hatim… - Physica B: Condensed …, 2024 - Elsevier
In this study, the investigation of the structural, electronic and optical properties of Janus
monolayers GaXY (X/Ydouble bondS, Se, Te)/GeAs van der Waals (vdW) …
monolayers GaXY (X/Ydouble bondS, Se, Te)/GeAs van der Waals (vdW) …
Energy band engineering in GaS/InS and GaSe/InS van der Waals bilayers by interlayer stacking design and applied vertical electric field-An ab-initio theoretical …
N Bahadursha, J Palepu, A Tiwari… - Materials Science in …, 2024 - Elsevier
In this work, for the first time, an extensive theoretical investigation of the structural and
electronic properties of the van der Waals (vdW) bilayer heterostructures of two-dimensional …
electronic properties of the van der Waals (vdW) bilayer heterostructures of two-dimensional …