Raphael M. Tromer
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View article: Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties Open
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we …
View article: 3D Carbon Nanostructures Derived from 2D Irida-Graphene: Insights into Structural, Mechanical, Electronic, and Optical Properties
3D Carbon Nanostructures Derived from 2D Irida-Graphene: Insights into Structural, Mechanical, Electronic, and Optical Properties Open
The exploration of three-dimensional (3D) carbon allotropes has received increasing attention due to their potential in advanced materials and nanotechnology. Irida-Graphene (IG), a two-dimensional carbon allotrope with a structure consist…
View article: Dynamic Collision Fingerprints (DCF): Introducing a New Descriptor Linking Lattice Interactions to 2D Structural Data Signatures
Dynamic Collision Fingerprints (DCF): Introducing a New Descriptor Linking Lattice Interactions to 2D Structural Data Signatures Open
We introduce a novel method for structural characterization of two-dimensional (2D) materials based on classical particle trajectories and elastic collisions with atomic lattices. This approach, called the dynamic collision fingerprint (DC…
View article: Electronic and Optical Properties of the Recently Synthesized 2D Vivianites (Vivianenes): Insights from First-Principles Calculations
Electronic and Optical Properties of the Recently Synthesized 2D Vivianites (Vivianenes): Insights from First-Principles Calculations Open
Vivianite (Fe$_3$(PO$_4$)$_2$8H$_2$O) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theoretical investigation of its two-dimensional (2D) counterpar…
View article: Emamectin benzoate sensing using vivianenes (2D vivianites)
Emamectin benzoate sensing using vivianenes (2D vivianites) Open
The excessive application of pesticides, particularly the overreliance on insecticides for the protection of desirable crops from pests, has posed a significant threat to both ecological systems and human health due to environmental pollut…
View article: Ultrasensitive Electrochemical Sensor for Perfluorooctanoic Acid Detection Using Two-dimensional Aluminium Quasicrystal
Ultrasensitive Electrochemical Sensor for Perfluorooctanoic Acid Detection Using Two-dimensional Aluminium Quasicrystal Open
Per- and polyfluoroalkyl substances (PFAS), often referred as "forever chemicals," are pervasive environmental pollutants due to their resistance to degradation. Among these, perfluorooctanoic acid (PFOA) poses significant threats to human…
View article: Raman Spectra and Excitonic Effects of the Novel Ta<sub>2</sub>Ni<sub>3</sub>Te<sub>5</sub> Monolayer
Raman Spectra and Excitonic Effects of the Novel Ta<sub>2</sub>Ni<sub>3</sub>Te<sub>5</sub> Monolayer Open
We have investigated the Raman spectrum and excitonic effects of the novel 2D Ta2Ni3Te5 structure. The monolayer is an indirect band gap semiconductor with an electronic band gap value of 0.09 and 0.38 eV, determined using GGA-PBE and HSE0…
View article: Raman Spectra and Excitonic Effects of the novel Ta$_2$Ni$_3$Te$_5$ Monolayer
Raman Spectra and Excitonic Effects of the novel Ta$_2$Ni$_3$Te$_5$ Monolayer Open
We have investigated the Raman spectrum and excitonic effects of the novel two-dimensional Ta$_2$Ni$_3$Te$_5$ structure. The monolayer is an indirect band gap semiconductor with an electronic band gap value of 0.09 eV and 0.38 eV, determin…
View article: Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations Open
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this study, we have used Molecular Dynamics (MD) simulations to in…
View article: Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations Open
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we investigat…
View article: Structural and Electronic Properties of Amorphous Silicon and Germanium Monolayers and Nanotubes: A DFT Investigation
Structural and Electronic Properties of Amorphous Silicon and Germanium Monolayers and Nanotubes: A DFT Investigation Open
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and …
View article: Predicting BN analogue of 8-16-4 graphyne: \textit{In silico} insights into its structural, electronic, optical, and thermal transport properties
Predicting BN analogue of 8-16-4 graphyne: \textit{In silico} insights into its structural, electronic, optical, and thermal transport properties Open
The boron nitride (BN) analogue of 8-16-4 graphyne, termed SBNyne, is proposed for the first time. Its physical properties were explored using first-principles calculations and classical molecular dynamics (MD) simulations. Thermal stabili…
View article: Thickness dependent tribological and magnetic behavior of two-dimensional cobalt telluride (CoTe<sub>2</sub>)
Thickness dependent tribological and magnetic behavior of two-dimensional cobalt telluride (CoTe<sub>2</sub>) Open
Two-dimensional (2D) layered transition-metal based tellurides (chalcogens) are known to harness their surface atoms’ characteristics to enhance topographical activities for energy conversion, storage, and magnetic applications. The gradua…
View article: On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer Open
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion and storage applications. In this work, we use density functi…
View article: Magnetic behavior of two-dimensional manganese telluride
Magnetic behavior of two-dimensional manganese telluride Open
Magnetism in atomically thin two-dimensional (2D) materials is attractive for several applications such as memory devices, sensors, biomedical devices, etc. Here, we have synthesized 2D manganese telluride (MnTe) using a scalable synthesis…
View article: Lattice Thermal Conductivity of 2D Nanomaterials: A Simple Semi-Empirical Approach
Lattice Thermal Conductivity of 2D Nanomaterials: A Simple Semi-Empirical Approach Open
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of latt…
View article: Plasmodium sporozoite search strategy to locate hotspots of blood vessel invasion
Plasmodium sporozoite search strategy to locate hotspots of blood vessel invasion Open
Plasmodium sporozoites actively migrate in the dermis and enter blood vessels to infect the liver. Despite their importance for malaria infection, little is known about these cutaneous processes. We combine intravital imaging in a rodent m…
View article: Two‐Dimensional Multicomponent Quasicrystal as Bifunctional Electrocatalysts for Alkaline Oxygen and Hydrogen Evolution Reactions
Two‐Dimensional Multicomponent Quasicrystal as Bifunctional Electrocatalysts for Alkaline Oxygen and Hydrogen Evolution Reactions Open
The presence of weak interlayer interactions and in-plane covalent character in quasicrystals facilitate the synthesis of the two-dimensional (2D) multicomponent alloy by chemical exfoliation. We report here, the first large-scale formatio…
View article: Hydrogen atom/molecule adsorption on 2D metallic porphyrin: A first-principles study
Hydrogen atom/molecule adsorption on 2D metallic porphyrin: A first-principles study Open
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
View article: Two-dimensional cobalt telluride as a piezo-tribogenerator
Two-dimensional cobalt telluride as a piezo-tribogenerator Open
Utilization of waste heat from laptop/electronic gadgets to generate electricity by using 2D CoTe 2 working as a piezo-tribo nanogenerator (PTNG).
View article: Effect of Oxygen and Aluminium Incorporation on Local Structure of GaN Nanowires: Insight from Extended X-ray Absorption Fine Structure Analysis
Effect of Oxygen and Aluminium Incorporation on Local Structure of GaN Nanowires: Insight from Extended X-ray Absorption Fine Structure Analysis Open
A thorough investigation of local structure, influencing macroscopic properties of the solid is of potential interest. We investigated the local structure of GaN nanowires (NWs) with different native defect concentration synthesized by the…
View article: B<sub>x</sub>C<sub>y</sub>N<sub>z</sub> hybrid graphenylene: stability and electronic properties
B<sub>x</sub>C<sub>y</sub>N<sub>z</sub> hybrid graphenylene: stability and electronic properties Open
We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope gra…