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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…
Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO) for Photocatalysis
Shikha Saini, Pooja Basera, Manish Kumar +2
Here we report a strategy, by taking a prototypical model system for photocatalysis (viz. N-doped (TiO) clusters), to accurately determine low energy metastable structures…
High-Throughput Screening for Band gap Engineering by Sublattice Mixing of CsAgBiCl from First-Principles
Deepika Gill, Preeti Bhumla, Manish Kumar +1
The lead-free double perovskite material (viz. CsAgBiCl) has emerged as an efficient and environmentally friendly alternative to lead halide perovskites. To make CsAgBi…
Theoretical insights of codoping to modulate electronic structure of TiO and SrTiO for enhanced photocatalytic efficiency
Manish Kumar, Pooja Basera, Shikha Saini +1
TiO and SrTiO are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. How…
Theoretical Insights into CH Bond Activation of Methane by Transition Metal Clusters: The Role of Anharmonic Effects
Preeti Bhumla, Manish Kumar, Saswata Bhattacharya
Aiming towards materials design for methane activation, we study temperature (), pressure () dependence of the composition, structure, and stability of metal oxide clusters i…