Radha N. Somaiya

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• Doctor of Philosophy
• Institute Postdoctoral Fellow at Indian Institute of Technology Bombay

Developing efficient electrocatalysts for CO2 reduction into value-added products is crucial for a green economy. Inspired by the recent experimental synthesis of biphenylene (BPH) and the excellent catalytic activity of copper dispersed on two-dimensional (2D) materials, we chose to systematically investigate the pristine, defective, and Cu-decora...

Strain plays a very important role in tuning the properties of the materials for the desired applications. In the present work, we have investigated the variation of strain on the electronic and optical properties of a recently synthesized class of compound MoSi2P4 monolayer using the first principle methods. The MoSi2P4 monolayer is found to be dy...

Designing an efficient, metal-free, and inexpensive catalyst for the electrochemical hydrogen evolution reaction (HER) is crucial for large-scale clean and green energy production. Recently synthesized 1D biphenylene nanoribbons (BPRs) display a few exciting properties originating from the unique coexistence of four-, six-, and eight-carbon rings....

Developing Single atom catalyst (SAC) is a promising and useful strategy in designing highly efficient and low-cost photo or electrocatalyst active towards hydrogen evolution reaction (HER) application. Herein, we have...

Searching for ecofriendly and highly efficient photocatalysts for renewable energy conversion has been an ongoing challenge. Inspired by the successful synthesis of quasi-2D MoSi2N4 and WSi2N4, we investigated three members of this family, PdSi2N4, Janus PdSiGeN4, and PdGe2N4, indicating excellent stability and promising photocatalytic performance...

Low dimensional materials possess a challenge to identify a photocatalyst suitable for photocatalytic water splitting application. We have systematically investigated that SiN, SiP, and SiAs homo-bilayers are efficient for water splitting applications. We have studied five different possible stacking configurations for these homo-bilayers. Our phon...

Here, we have studied the electronic transport and optical properties of recently predicted SiSe2 homo-bilayer considering two stacking sequences. To confirm its dynamical stability, phonon spectrum is studied and shows that both AA- and AB-stackings are thermodynamically stable. Both the stackings show indirect characteristics with a band gap of 1...

A recently predicted hexagonal SiSe2 monolayer is investigated using first-principles calculations to investigate the structural, electronic, transport and optical properties. The electronic property reveals indirect characteristics with a bandgap of 0.48 eV and 1.17 eV using PBE and HSE06 functional, respectively with a valence band in between Γ-M...

The hexagonal SiSe2 monolayer is investigated to study carrier effective masses and carrier mobility. The monolayer is a semiconductor with a band gap of 0.46 eV with minima of conduction band at M and maxima of valence band between r-M indicating indirect nature of electronic band gap. The calculated value of carrier effective mass for electron is...

Materials with moderate bandgap, high carrier mobilities and high thermoelectric efficiencies show robust performance in microelectronic and thermoelectric applications. We investigated the structural, electronic and thermoelectric properties of Si-based group IV-V monolayers using density functional theory and the semi-classical Boltzmann transpor...

We systematically investigate the structural, electronic properties of bulk CeO2, its H-phase and T-phase monolayers, studied using first-principles calculations based on density functional theory (DFT). The calculated electronic bandgap is 2.02 eV, 0.86 eV and 2.52 eV for CeO2 bulk, H-phase, and T-phase, respectively. Here, the bandgap is tuned by...

The dependence of strain on electronic band structure and thermoelectric properties of buckled bismuthene is studied using density functional theory in conjunction with the semiclassical Boltzmann transport theory. It shows a semiconducting behavior having a direct nature of the bandgap of 0.53 eV at gamma point. Under tensile strain, the bandgap r...