A5102849191- Machine Learning in Materials Science
- Electronic and Structural Properties of Oxides
- Boron and Carbon Nanomaterials Research
- Graphene research and applications
- Advanced Photocatalysis Techniques
- Metal and Thin Film Mechanics
- MXene and MAX Phase Materials
- CO2 Reduction Techniques and Catalysts
- Magnetic and transport properties of perovskites and related materials
- 2D Materials and Applications
- Quantum and electron transport phenomena
- Advanced ceramic materials synthesis
- Advanced Condensed Matter Physics
- Ga2O3 and related materials
- Physics of Superconductivity and Magnetism
- Surface and Thin Film Phenomena
- Electrocatalysts for Energy Conversion
- Multiferroics and related materials
- High-pressure geophysics and materials
- Advanced biosensing and bioanalysis techniques
- Catalytic Processes in Materials Science
- Porphyrin and Phthalocyanine Chemistry
- Advanced Memory and Neural Computing
- Quantum Dots Synthesis And Properties
- Semiconductor materials and interfaces
Arizona State University
2020-2025
UCLouvain
2025
Indian Institute of Science Bangalore
2015-2021
High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling screening, property database generation, and training “universal” machine learning models. While several software frameworks emerged to support these efforts, new developments such as learned force fields increased demands for more flexible programmable workflow solutions. This manuscript introduces atomate2, comprehensive evolution our original atomate...
Starting from a diverse dataset of 350+ GW-BSE computed quasiparticle gaps and exciton binding energies, machine learning model is trained then used to screen through 7K+ materials identify 396 with excellent solar applications.
Abstract We develop an open-source python workflow package, py GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. is a many body perturbation theory based approach explore quasiparticle (QP) and excitonic properties of materials. GW approximation accurately predicts bandgaps materials by overcoming bandgap underestimation issue more widely used density functional (DFT). BSE formalism produces absorption spectra directly comparable with...
Grain boundaries (GBs) are undesired in large area layered 2D materials as they degrade the device quality and their electronic performance. Here we show that grain graphene which induce additional scattering of carriers conduction channel also act an strong source electrical noise especially at room temperature. From field effect transistors consisting single GB, find across GBs can be nearly 10 000 times larger than from equivalent dimensions crystalline graphene. At high carrier densities...
Abstract Photoelectrocatalysts that use sunlight to power the CO 2 reduction reaction will be crucial for carbon-neutral and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, potential heterostructuring, providing fresh landscape candidate catalysts. From...
Abstract The formation and disassociation of excitons play a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered materials discovery studies due to the monumental computational cost associated with examination these properties. Here, we study properties nearly 50 photocatalysts using state-of-the-art Bethe–Salpeter formalism. These ~50 were recently recognized as promising for CO 2 reduction through data-driven screening 68,860...
Abstract Ultra‐wide bandgap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG expected operate at higher voltages, frequencies, and temperatures than current silicon silicon‐carbide‐based devices can even lead significant miniaturization such devices. In field, aluminum nitride boron have attracted great interest; however, B x Al 1− N alloys much less studied. this work, using first‐principles simulations combining...
We have investigated the electronic structure and optical properties of zinc molybdenum oxide (Zn2Mo3O8) by using both first-principle calculations experiments. Optical this material is very similar to other ternary oxides tetravalent (A2Mo3O8: A = Mg, Fe, Cd); therefore, study provides meaningful insight into possible phtotovoltaic applicability these class metal cluster compounds. use state-of-the-art methods, based on density functional theory GW approximation self-energy, obtain...
Graphene grain boundaries (GBs) have attracted interest for their ability to host nearly dispersionless electronic bands and magnetic instabilities. Here, we employ quantum transport universal conductance fluctuation measurements experimentally demonstrate a spontaneous breaking of time-reversal symmetry across individual GBs chemical vapor deposited graphene. While the indicate spin-scattering-induced dephasing hence formation local moments, below T≲4 K observe complete lifting at high...
The solar–to–chemical energy conversion of Earth-abundant resources like water or greenhouse gas pollutants CO 2 promises an alternate source that is clean, renewable, and environmentally friendly. eventual large-scale application such photo-based devices can be realized through the discovery novel photocatalytic materials are efficient, selective, robust. In past decade, Materials Genome Initiative has led to a major leap in development databases, both computational experimental. Hundreds...
We use the first principles methods to study electronic structure and optical properties of G-type anti-ferromagnetic hexagonal-YMnO3. Ground state this material were calculated within density functional theory (DFT) using DFT + U formalism. quasiparticle band many body perturbation GW approximation. In order understand response material, we solved Bethe–Salpeter equation absorption spectrum. Our gap 1.45 eV agrees well with experimental value 1.55 eV. find an exciton binding energy 0.21 for...
We use a state-of-the-art $GW$ Bethe-Salpeter equation (BSE) formalism to study electronic structure and optical properties of oxygen vacancies ($F$ centers) in $\ensuremath{\alpha}$-alumina. The density functional theory (DFT) + has been employed compute the charge transition levels (CTLs) for vacancies. propose reformulation DFT+GW approach calculate these CTLs. Our new allows transparent application electrostatic corrections required finite supercell calculations using periodic boundary...
A new computational framework based on multiscale modeling approach is developed to calculate the current–voltage (V–I) characteristics of a double stranded DNA (dsDNA) attached between two gold electrodes in different fashion. We also provide electronic coupling base and electrode using first principle calculations. For hole transport, for connections 3′ end dsDNA was found be ∼0.06 eV which almost ∼3 times stronger than 5′ connection (∼0.02 eV). These parameters are used both incoherent...
In recent years, GW-BSE has been proven to be extremely successful in studying the quasiparticle (QP) bandstructures and excitonic effects optical properties of materials. However, massive computational cost associated with such calculations restricts their applicability high-throughput material discovery studies. Recently, we developed a Python workflow package, $py$GWBSE, perform simulations. this work, using $py$GWBSE create database various QP over 350 chemically structurally diverse...
Abstract Ultra‐wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large bandgaps, high breakdown fields, thermal conductivity, mechanical strengths. have been extensively researched, however, alloys, B x Al 1− N, are much less studied despite ability offer tunable properties by adjusting . In this article, the electronic of 17 recently predicted ground states N in = 0 − 1 range using...
We propose a novel heterostructure system consisting of compounds with chemical formula A2Mo3O8 (A, B: Zn, Mg, Cd) that can host two-dimensional electron/hole gas (2DEG/2DHG). The formation 2DEG/2DHG in these heterostructures, which have low interfacial strain, is driven by polarization discontinuity at the interface. sheet carrier densities and charge localization heterostructures are comparable to other well-known 2DEG opening up possibility wide variety applications.
Boron carbide (B4C) has been well studied both theoretically and experimentally in its bulk form due to exceptional hardness use as a high-temperature thermoelectric. However, the properties of two-dimensional nanosheets are not established. In this paper, using van der Waals-corrected density-functional theory simulations, we show that B4C can be cleaved along different directions with low formation energies. We find there is minimal dependence energies on cleavage planes surface...
Novel photoelectrocatalysts that use sunlight to power the CO$_2$ reduction reaction will be crucial for carbon-neutral and energy-efficient industrial processes. Scalable must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, potential heterostructuring, providing fresh landscape candidate catalysts. From promising bulk...
Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG expected operate at higher voltages, frequencies, and temperatures than current silicon carbide based devices; can even lead significant miniaturization such devices. In field, aluminum nitride boron have attracted great interest, however, B$_x$Al$_{1-x}$N alloys much less studied. this article, using first-principles simulations combining density-functional...
Ultra-wide bandgap (UWBG) materials such as AlN and BN hold great promise for future power electronics due to their exceptional properties. They exhibit large band gaps, high breakdown fields, thermal conductivity, mechanical strengths. have been extensively researched, however, alloys, B$_{x}$Al$_{1-x}$N, are much less studied despite ability offer tunable properties by adjusting $x$. In this article, we predict the electronic of 17 recently predicted ground states B$_{x}$Al$_{1-x}$N in...