Chemical vapor deposition of 2D materials: A review of modeling, simulation, and machine learning studies
Chemical vapor deposition (CVD) is extensively used to produce large-area two-
dimensional (2D) materials. Current research is aimed at understanding mechanisms …
dimensional (2D) materials. Current research is aimed at understanding mechanisms …
Ultrafast Hole Trap** in Te‐MoTe2‐MoSe2/ZnO S‐Scheme Heterojunctions for Photochemical and Photo‐/Electrochemical Hydrogen Production
Abstract Te‐MoTe2‐MoSe2/ZnO S‐scheme heterojunctions are engineered to ascertain the
advanced redox ability in sustainable HER operations. Photo‐physical studies have …
advanced redox ability in sustainable HER operations. Photo‐physical studies have …
Experimental and Theoretical Insights into Interfacial Properties of 2D Materials for Selective Water Transport Membranes: A Critical Review
Interfacial properties, such as wettability and friction, play critical roles in nanofluidics and
desalination. Understanding the interfacial properties of two-dimensional (2D) materials is …
desalination. Understanding the interfacial properties of two-dimensional (2D) materials is …
Wantibexos: A Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids
Abstract The Bethe–Salpeter equation (BSE) approach becomes a methodology commonly
used for simulating excitonic and optical properties in computer materials sciences …
used for simulating excitonic and optical properties in computer materials sciences …
Tailoring excitonic and optoelectronic properties of transition metal dichalcogenide bilayers
Transition-metal dichalcogenides have drawn attention as possible frameworks for a wide
range of applications. Recently, the introduction and rise to prominence of Janus …
range of applications. Recently, the introduction and rise to prominence of Janus …
Crystal structure and electrical and optical properties of two-dimensional group-IV monochalcogenides
Two-dimensional (2D) semiconductor materials offer a platform for unconventional
applications such as valleytronics, flexible nanoelectronics, and hosts of quantum emitters …
applications such as valleytronics, flexible nanoelectronics, and hosts of quantum emitters …
Ab initio investigation of the role of the d-states occupation on the adsorption properties of H 2, CO, CH 4 and CH 3 OH on the Fe 13, Co 13, Ni 13 and Cu 13 clusters
P Felício-Sousa, KF Andriani… - Physical Chemistry …, 2021 - pubs.rsc.org
Here, we report a theoretical investigation, based on density functional theory calculations,
into the role of the occupation d-states on the adsorption properties of CH4, CO, H2 and …
into the role of the occupation d-states on the adsorption properties of CH4, CO, H2 and …
First-principles exploration of two-dimensional transition metal dichalcogenides based on Fe, Co, Ni, and Cu groups and their van der Waals heterostructures
Transition metal dichalcogenides (TMDs) offer a platform for obtaining two-dimensional
materials with excellent properties for diverse applications. However, the exploration of the …
materials with excellent properties for diverse applications. However, the exploration of the …
Methane dehydrogenation on 3d 13-atom transition-metal clusters: A density functional theory investigation combined with Spearman rank correlation analysis
The rational use of non-renewable energy sources such as methane (CH 4) has been
considered a promising alternative to several high-value chemicals. Therefore, there is a …
considered a promising alternative to several high-value chemicals. Therefore, there is a …
Adsorption of ionic liquids forming species on Ti3C2Tx MXenes surfaces by first-principle calculations
MXenes are two-dimensional layered materials that have attracted increased attention for
technological applications, eg, electrodes, support for single atom catalysts, etc. Several …
technological applications, eg, electrodes, support for single atom catalysts, etc. Several …