S. Saini

activity

20182020

most citedTheoretical insights of codoping to modulate electronic structure of TiO

_{2}

and SrTiO

_{3}

for enhanced photocatalytic efficiency

15 citations · 15 across the 1 of their papers we have counts for

collaborators

6 papers

cond-mat.mtrl-sci2020

Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO $_{2}$ ) $_{n}$ 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 $_{2}$ ) $_{n}$ clusters), to accurately determine low energy metastable structures…

cond-mat.mtrl-sci2020★ 15 cited

Theoretical insights of codoping to modulate electronic structure of TiO $_{2}$ and SrTiO $_{3}$ for enhanced photocatalytic efficiency

Manish Kumar, Pooja Basera, Shikha Saini +1

TiO $_{2}$ and SrTiO $_{3}$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. How…

cond-mat.mtrl-sci2019

Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO $_{3}$

Manish Kumar, Pooja Basera, Shikha Saini +1

Using the hybrid density functional theory and \textit{ab initio} atomistic thermodynamics, we report monodoping of non-metal (N) or metal (Mn) in SrTiO $_{3}$ can induce visible ligh…

cond-mat.mtrl-sci2019

Self energy and excitonic effect in (un)doped TiO $_{2}$ anatase : A comparative study of hybrid DFT, GW and BSE to explore optical properties

Pooja Basera, Shikha Saini, Saswata Bhattacharya

TiO $_{2}$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.…

cond-mat.mtrl-sci2019

Oxygen vacancy mediated cubic phase stabilization at room temperature in pure nano-crystalline Zirconia films: A combined experimental and first-principles based investigation

Parswajit Kalita, Shikha Saini, Parasmani Rajput +6

We report the formation of cubic phase, under ambient conditions, in thin films of Zirconia synthesized by electron beam evaporation technique. The stabilization of the cubic phase…

cond-mat.mtrl-sci2018

Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures

Shikha Saini, Debalaya Sarker, Pooja Basera +3

Composition, atomic structure, and electronic properties of TM $_{x}$ Mg $_{y}$ O $_{z}$ clusters (TM = Cr, Ni, Fe, Co, $x + y \leq 3$ ) at realistic temperature $T$ and partial oxygen pressure…

Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO2​)n​ for Photocatalysis

Theoretical insights of codoping to modulate electronic structure of TiO2​ and SrTiO3​ for enhanced photocatalytic efficiency

Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO3​

Self energy and excitonic effect in (un)doped TiO2​ anatase : A comparative study of hybrid DFT, GW and BSE to explore optical properties

Oxygen vacancy mediated cubic phase stabilization at room temperature in pure nano-crystalline Zirconia films: A combined experimental and first-principles based investigation

Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures

Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO $_{2}$ ) $_{n}$ for Photocatalysis

Theoretical insights of codoping to modulate electronic structure of TiO $_{2}$ and SrTiO $_{3}$ for enhanced photocatalytic efficiency

Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO $_{3}$

Self energy and excitonic effect in (un)doped TiO $_{2}$ anatase : A comparative study of hybrid DFT, GW and BSE to explore optical properties