A5078603184- 2D Materials and Applications
- Graphene research and applications
- Magnetic Properties of Alloys
- MXene and MAX Phase Materials
- Quantum and electron transport phenomena
- Hydrogen Storage and Materials
- Glass properties and applications
- Nuclear materials and radiation effects
- Magnetic and transport properties of perovskites and related materials
- Chalcogenide Semiconductor Thin Films
- Electronic and Structural Properties of Oxides
- Semiconductor materials and devices
- Topological Materials and Phenomena
- Boron and Carbon Nanomaterials Research
- Machine Learning in Materials Science
- Iron-based superconductors research
- Advanced ceramic materials synthesis
- Metallurgical and Alloy Processes
- CCD and CMOS Imaging Sensors
- Heusler alloys: electronic and magnetic properties
- Photonic and Optical Devices
- Mechanical and Optical Resonators
- Advancements in Battery Materials
- Thermal properties of materials
- Advanced Electron Microscopy Techniques and Applications
Pennsylvania State University
2024-2025
Park University
2025
Dartmouth Hospital
2023
Dartmouth College
2021-2023
Rensselaer Polytechnic Institute
2017-2022
Color centers in host semiconductors are prime candidates as spin-photon interfaces for quantum applications. Finding an optimal interface silicon would move information technologies toward a mature semiconducting host. However, the space of possible charged defects is vast, making identification from experiments alone extremely challenging. Here, we use high-throughput first-principles computational screening to identify among more than 1000 silicon. The single-shot hybrid functional...
We study the Raman signature of stripe domains in monolayer WxMo1–xS2 alloys, characterized using experimental techniques and density functional theory (DFT) calculations. These were found star-shaped WS2 exhibiting a high concentration molybdenum (Mo) atoms its central region, unique peaks that not previously reported. attribute these to splitting original doubly degenerate E2g modes, arising from lower symmetry W–Mo domains. confirm presence location high-resolution scanning transmission...
Abstract Goldene, a single-atom Au monolayer with hexagonal lattice in the P6/mmm space group, exhibits interesting hyrdrogen absorption properties, as revealed using density functional theory (DFT) calculations. This study focuses on H-adsorbed goldene at different coverage ratios, and provides insights into energetic electronic properties of this system, distinguishing it from well-studied pristine goldene. Hydrogen adsorption goldene, while energetically comparable to bulk gold, shows...
The experimental identification of structural transitions in layered black phosphorus (BP) under mechanical stress is essential to extend its application microelectromechanical (MEMS) devices harsh conditions. High-pressure Raman spectroscopic analysis BP flakes suggests a transition pressure at ∼4.2 GPa, where the BP's crystal structure progressively transforms from an orthorhombic rhombohedral symmetry (blue phosphorus, bP). phase has been identified by observing blueshift redshift...
When layered transition-metal dichalcogenides (TMDs) are scaled down from a three- to 2D geometry, electronic and structural transitions occur, leading the emergence of properties not usually found in bulk. Here, we report systematic Raman study exfoliated semi-metallic WTe2 flakes with thickness ranging few layers single layer. A dramatic change spectra occurs between monolayer few-layer as vibrational mode centered at ~86.9 cm−1 splits into two active modes 82.9 89.6 bilayer. Davydov...
Density functional theory calculations are carried out to study the electronic and topological properties of $M$P$X_3$ ($M$ = Mn, Fe, Co, Ni, $X$ S, Se) monolayers in ferromagnetic (FM) metastable magnetic state. We find that FM MnPSe$_3$ host semimetal signatures gapped when spin-orbit coupling (SOC) is included. These findings supported by explicit Berry curvature Chern number. The choice Hubbard-$U$ parameter describe $d$-electrons thoroughly discussed, as well influence using a...
Abstract Density functional theory based calculations and experimental analysis on a limited number of real samples are performed to study how the presence silver intercalated in van der Waals gap few-layer MoS 2 affects low-frequency Raman active modes this material. Silver is found predominantly affect breathing-like shear-like vibrational . These correspond quasi-rigid movements each individual layer with restoring force (and, turn, frequency) that determined by modulations weak...
Density functional theory is used to investigate the effect of hydrostatic pressure on structural, energetic, electronic, and vibrational properties bulk ${\mathrm{ReS}}_{2}$. The phase transition from distorted $1T$ high-pressure $1{T}^{\ensuremath{'}}$ rationalized based evaluation their thermodynamic potentials. electronic band gap shown undergo a nearly direct indirect at about 9 GPa, while found remain robust band-gap material under pressure. computational analysis both...
Density-functional theory was used to investigate the effect of atomic impurities on structural and vibrational properties zircon (tetragonal ZrSiO4). Atomic considered include radioactive elements U Th, as well Hf, Sn, Ti, substituted Zr-site. Using supercell approach model a range substitutional concentrations, were found cause changes in volume host lattice. This shown be partially equivalent application lattice strain. quantum-based finding is excellent agreement with heuristic...
Structural relaxation in slightly misaligned bilayer graphene leads to the formation of domains separated by topological solitons. The influence such a soliton lattice on phonons is investigated framework Frenkel-Kontorova model, where solution derived continuum limit. A nearly free phonon model developed explain characteristic features band structure from model. Its 2D extension discussed and applied specific case twisted graphene. This explains number computational results reported until...
Photoluminescence (PL) spectra are a versatile tool for exploring the electronic and optical properties of quantum defect systems. In this work, we investigate PL G center in silicon by combining first-principles computations with machine-learned compressive-sensing technique experiment. We show that provides speed up approximately 20 times compared finite-displacement method similar numerical accuracy. compare theory experiment good agreement historically proposed configuration B center....
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Color centers in host semiconductors are prime candidates for spin-photon interfaces that would enable numerous quantum applications. The discovery of an optimal interface silicon move information technologies towards a mature semiconductor technology. However, the space possible charged defects is very large, making identification promising from experiments only extremely challenging. Here, we use high-throughput first principles computational screening to identify among more than 1000...
Rare-earth-free permanent magnet materials based on Mn show great promise for applications in electric motors and devices. The metastable ferromagnetic τ phase of the Mn-Al system has magnetic properties between those high-performance Nd-Fe-B magnets lower performance ferrite magnets. However, hybrid martensitic-massive pathway formation, from parent ε through intermediary ε’ phase, is still not fully understood. This transformation progression was studied in-situ using diffractive,...
Rare-earth-free permanent magnet materials based on Mn show great promise for applications in electric motors and devices. The metastable ferromagnetic τ phase of the Mn-Al system has magnetic properties between those high-performance Nd-Fe-B magnets lower performance ferrite magnets. However, hybrid displacive-diffusional pathway formation, from parent ε through intermediary ε’ phase, is still not fully understood. This transformation progression was studied in-situ using diffractive,...
Permanent magnets (PMs) based on manganese show significant potential for applications in electric motors and devices as an alternative to Rare-earth PMs (REPMs). The metastable ferromagnetic τ phase of the Mn-Al system has magnetic performance between REPM Nd-Fe-B lower ferrite magnets. However, maximum not reached its theoretical limit due challenges controlling crystalline defects such anti-phase boundaries (APBs). APBs act nucleation sites domain reversal negatively affect magnetization...