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High-Throughput Screening of 2D Photocatalyst Heterostructures with Suppressed Electron-Hole Recombination for Solar Water Splitting
Shivanand Yadav, Jainandan Kumar Modi, Raihan Ahammed +4
Efficient and scalable photocatalysts for solar water splitting remain a critical challenge in renewable energy research. The work presents a high-throughput first-principles disco…
Room Temperature Ferroelectricity and Electrically Tunable Berry Curvature Dipole in III-V Monolayers
Ateeb Naseer, Achintya Priydarshi, Pritam Ghosh +4
Two-dimensional ferroelectric monolayers are promising candidates for compact memory devices and flexible electronics. Here, through first-principles calculations, we predict room…
Versatility of type-II van der Waals heterostructures: a case study with SiH-CdCl2
Achintya Priydarshi, Abhinav Arora, Yogesh Singh Chauhan +2
Unlike bilayers or a few layers thick materials, heterostructures are designer materials formed by assembling different monolayers in any desired sequence. As a result, while multi…
Accelerating microstructure modelling via machine learning: a new method combining Autoencoder and ConvLSTM
Owais Ahmad, Naveen Kumar, Rajdip Mukherjee +1
Phase-field modeling is an elegant and versatile computation tool to predict microstructure evolution in materials in the mesoscale regime. However, these simulations require rigor…
Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and XY) with in-plane ferroelectricity and out-of-plane piezoelectricity
Akshay Mahajan, Somnath Bhowmick
Multifunctional two-dimensional (2D) multiferroics are promising materials for designing low-dimensional multipurpose devices. The key to multifunctionality in these materials is b…
Strain-tunable in-plane ferroelectricity and lateral tunnel junction in monolayer group-IV monochalcogenides
Achintya Priydarshi, Yogesh Singh Chauhan, Somnath Bhowmick +1
2D Ferroelectric materials are promising for designing low-dimensional memory devices. Here, we explore strain tunable ferroelectric properties of group-IV monochalcogenides MX (M=…
Role of interface morphology on the martensitic transformation in pure Fe
Pawan Kumar Tripathi, Shivraj Karewar, Yu-Chieh Lo +1
Using classical molecular dynamics simulations, we study austenite to ferrite phase transformation in iron, focusing on the role of interface morphology. We compare two different m…
Decoupled Strain Response of Ferroic Properties in Multiferroic VOCl2 Monolayer
Akshay Mahajan, Somnath Bhowmick
Two-dimensional (2D) magnetoelectric multiferroics are promising multifunctional materials for miniaturized logic and memory devices. Herein, we explore the effectiveness of strain…
Intrinsic magnetism in monolayer transition metal trihalides: a comparative study
Shalini Tomar, Barun Ghosh, Sougata Mardanya +5
Two dimensional magnetic materials, with tunable electronic properties could lead to new spintronic, magnetic and magneto-optic applications. Here, we explore intrinsic magnetic or…
Interlayer decoupling in twisted bilayers of -phosphorus and arsenic: a computational study
Shantanu Agnihotri, Maneesh Kumar, Yogesh Singh Chauhan +2
We investigate magnetism and band structure engineering in Moiré superlattice of blue phosphorus (-P) and grey arsenene (-As) bilayers, using \textit{ab initio} calculations.…
Electronic structure and transport in amorphous metal oxide and amorphous metal oxy-nitride semiconductors
Juhi Srivastava, Suhas Nahas, Somnath Bhowmick +1
Recently amorphous oxide semiconductors (AOS) have gained commercial interest due to their low-temperature processability, high mobility and areal uniformity for display backplanes…
External-strain-induced semimetallic and metallic phase of chlorographene
Shivam Puri, Somnath Bhowmick
To overcome the limitations of graphene due to lack of intrinsic band gap, it is generally functionalized with hydrogen or halogen atoms such as fluorine and chlorine. Generally, s…
Role of disconnections in mobility of the austenite-ferrite inter-phase boundary in Fe
Pawan Kumar Tripathi, Sumit Kumar Maurya, Somnath Bhowmick
Austenite (γ-Fe, face centered cubic (FCC)) to ferrite (α-Fe, body centered cubic (BCC)) phase transformation in steel is of great significance from the point of view of industrial…
Strain-tunable charge carrier mobility of atomically thin phosphorus allotropes
Achintya Priydarshi, Yogesh Singh Chauhan, Somnath Bhowmick +1
We explore the impact of strain on charge carrier mobility of monolayer , , and -P, the four well known atomically thin allotropes of phosphorus, using density functio…
First Principles Prediction of Amorphous Phases Using Evolutionary Algorithms
Suhas Nahas, Anshu Gaur, Somnath Bhowmick
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique…
Four allotropes of semiconducting layered Arsenic which switch into a topological insulator via an electric field: A computational study
Sougata Mardanya, Vinay Kumar Thakur, Somnath Bhowmick +1
We propose four different thermodynamically stable structural phases of arsenic monolayers based on ab-initio density functional theory calculations all of which undergo a topologi…
New ground states of fluorinated and oxidized phosphorene: structural and electronic properties
Suhas Nahas, Barun Ghosh, Somnath Bhowmick +1
We systematically explore chemical functionalization of monolayer black phosphorene via chemisorption of oxygen and fluorine atoms. Using the cluster expansion technique, with vary…
Achieving atomic resolution magnetic dichroism by controlling the phase symmetry of an electron probe
Jan Rusz, Juan-Carlos Idrobo, Somnath Bhowmick
The calculations presented here reveal that an electron probe carrying orbital angular momentum is just a particular case of a wider class of electron beams that can be used to mea…
Scattering of electron vortex beams on a magnetic crystal: towards atomic resolution magnetic measurements
Jan Rusz, Somnath Bhowmick, Mattias Eriksson +1
Use of electron vortex beams (EVB), that is convergent electron beams carrying an orbital angular momentum (OAM), is a novel development in the field of transmission electron micro…
Boundaries for efficient use of electron vortex beams to measure magnetic properties
Jan Rusz, Somnath Bhowmick
Development of experimental techniques for characterization of magnetic properties at high spatial resolution is essential for progress in miniaturization of magnetic devices, for…
Symmetry-dependent phonon renormalization in monolayer MoS2 transistor
Biswanath Chakraborty, Achintya Bera, D. V. S. Muthu +3
Strong electron-phonon interaction which limits electronic mobility of semiconductors can also have significant effects on phonon frequencies. The latter is the key to the use of R…
BN white graphene with `colorful' edges--the energies and morphology
Yuanyue Liu, Somnath Bhowmick, Boris I. Yakobson
Interfaces play a key role in low dimensional materials like graphene or its boron nitrogen analog, white graphene. The edge energy of h-BN has not been reported as its lower symme…
Rate of Excitation Energy Transfer between Fluorescent Dyes and Nanoparticles
Sangeeta Saini, Somnath Bhowmick, Vijay B. Shenoy +1
Long range resonance energy transfer (RET) between a donor and an acceptor molecule is increasingly being used in many areas of biological and material science. The phenomenon is u…