121 citations · 477 across the 17 of their papers we have counts for
18 papers
Strain Anisotropy Driven Spontaneous Formation of Nanoscrolls from Two-Dimensional Janus Layers
Mohammed Sayyad, Ying Qin, Jan Kopaczek +12
Two-dimensional Janus transition metal dichalcogenides (TMDs) have attracted attention due to their emergent properties arising from broken mirror symmetry and self-driven polarisa…
Atomic resolution mapping of localized phonon modes at grain boundaries
Benedikt Haas, Tara M. Boland, Christian Elsässer +5
Phonon scattering at grain boundaries (GBs) is significant in controlling nanoscale device thermal conductivity. However, GBs could also act as waveguides for selected modes. To me…
GWBSE: A high throughput workflow package for GW-BSE calculations
Tathagata Biswas, Arunima K. Singh
We develop an open-source python workflow package, GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body…
Ab-initio Prediction of Ultra-Wide Band Gap BAlN Materials
Cody Milne, Arunima Singh, Tathagata Biswas
Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher vol…
Electrocatalytic Study for Hydrogen Evolution Reaction on MoS/BP and MoSSe/BP in Acidic Media
Arunima Singh, Preeti Bhumla, Manjari Jain +1
Molecular hydrogen (H) production by electrochemical hydrogen evolution reaction (HER) is being actively explored for non-precious-metal based electrocatalysts that are earth-a…
Physical and Thermoelectric Properties of 2D BC Nanosheets
Adway Gupta, Tathagata Biswas, Arunima K. Singh
Boron carbide (BC) has been well studied both theoretically and experimentally in its bulk form due to its exceptional hardness and use as a high temperature thermoelectric. Ho…
Computational Synthesis of 2D Materials: A High-throughput Approach to Materials Design
Tara M. Boland, Arunima K. Singh
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To ass…
Localized Phonon Densities of States at Grain Boundaries in Silicon
Peter Rez, Tara Boland, Christian Elsässer +1
Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope it is of interest to explore whether defects such as dislocations or grain bou…
Exploring Exciton and Polaron Dominated Photo-physical Phenomena in Ruddlesden-Popper Phases of Ban+1ZrnS3n+1 (n=[1-3]) from Many Body Perturbation Theory
Deepika Gill, Arunima Singh, Manjari Jain +1
Ruddlesden-Popper (RP) phases of BaZrS (n=[1-3]) are evolved as new promising class of chalcogenide perovskites in the field of op…
Optoelectronic Properties of Chalcogenide Perovskites by Many-Body Perturbation Theory
Manish Kumar, Arunima Singh, Deepika Gill +1
Chalcogenide perovskites have emerged as non-toxic and stable photovoltaic materials, acting as an alternative to lead halide hybrid perovskites having similar optoelectronic prope…
Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts
Tathagata Biswas, Arunima K. Singh
The formation and disassociation of excitons plays a crucial role in any photovoltaic or photocatalytic application. However, excitonic effects are seldom considered in materials d…
MoS and Janus (MoSSe) Based 2D van der Waals heterostructures: Emerging Direct Z-scheme Photocatalysts
Arunima Singh, Manjari Jain, Saswata Bhattacharya
Two-dimensional (2D) materials viz. transition metal dichalcogenides (TMD) and transition metal oxides (TMO) offer a platform that allows creation of heterostructures with a variet…
Capturing Excitonic Effects in Lead Iodide Perovskites from Many-Body Perturbation Theory
Pooja Basera, Arunima Singh, Deepika Gill +1
Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of…
Sublattice mixing in CsAgInCl for enhanced optical properties from first-principles
Manish Kumar, Manjari Jain, Arunima Singh +1
Lead-free double perovskite materials (viz. CsAgInCl) are being explored as stable and non-toxic alternatives of lead halide perovskites. In order to expand the optical res…
Impact of Aliovalent Alkaline-Earth Metal Solutes on Ceria Grain Boundaries: A Density Functional Theory Study
Tara M. Boland, Peter Rez, Peter A. Crozier +1
Ceria has proven to be an excellent ion-transport and ion-exchange material when used in polycrystalline form and with a high-concentration of aliovalent doped cations. Despite its…
Two-Dimensional Forms of Robust CO Reduction Photocatalysts
Steven B. Torrisi, Arunima K. Singh, Joseph H. Montoya +2
Novel photoelectrocatalysts that use sunlight to power the CO reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable ph…
Evolution of Raman spectra in MoWTe alloys
Sean M. Oliver, Ryan Beams, Sergiy Krylyuk +9
The structural polymorphism in transition metal dichalcogenides (TMDs) provides exciting opportunities for developing advanced electronics. For example, MoTe crystallizes in th…
MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems
Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel +5
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The fr…