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We propose a novel excellent two-dimensional photocatalyst SnN3 monolayer using first-principles calculations. The stability of SnN3 monolayer have been examined via formation energy, phonon spectrum and ab initio molecular dynamics…
Emerging photo-induced excitonic processes in transition metal dichalcogenide (TMD) heterobilayers, e.g., coupling, dephasing, and energy transfer of intra- and inter-layer excitons, allow new opportunities for ultrathin photonic devices.…
The use of highly active and robust catalysts is crucial for producing green hydrogen by water electrolysis as we strive to achieve global carbon neutrality. Noble metals like platinum are currently used in industry for the hydrogen…
Graphene like 2D materials have attracted tremendous attention in the field of photocatalytic water splitting. Indium Selenide (InSe) is one such potential material. Here, we report the effect of Tellurium on InSe monolayer for the…
In the field of photocatalytic water splitting, no current studies have explicitly investigated the coexistence of multiple band-edge alignments in two-dimensional (2D) materials with intrinsic electric fields. In this Letter, we designed…
Achieving both broad solar-spectrum absorption and strong redox capability is critical for semiconductor photocatalysts in environmental remediation and energy conversion. Herein, an S-scheme heterojunction photocatalyst is constructed by…
Band engineering is employed thoroughly and targets technologically scalable photoanodes for solar water splitting applications. Complex and costly recipes are necessary, often for average performances. Here we report simple photoanode…
CdTe is a well known and widely used binary compound for optoelectronic applications. In this study, we propose the thinnest, free standing monolayer of CdTe which holds the tetragonal-PbO (alpha-PbO) symmetry. The structural, electronic,…
The photogalvanic effect (PGE) occurring in noncentrosymmetric materials enables the generation of a dc photocurrent at zero bias with a high polarization sensitivity, which makes it very attractive in photodetection. However, the magnitude…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
Heterostructures (HSs) formed by the transition-metal dichalcogenides (TMDCs) materials have shown great promise in next-generation optoelectronic and photonic applications. An artificially twisted HS, allows us to manipulate the optical,…
Defined substoichiometric titanium oxides (Ti$_x$O$_{2x-1}$ with $3 < x < 10$) called Magneli phases have been investigated mostly for their unusual high conductivity and metal-like behavior. In photocatalysis, Magneli phase containing…
Transition metal dichalcogenides (TMDs) are ideal systems for two-dimensional (2D) optoelectronic applications, owing to their strong light-matter interaction and various band gap energies. New techniques to modify the crystallographic…
The design of efficient electrocatalysts for electrochemical water splitting with minimal amount of precious metal is crucial to attain renewable and sustainable energy conversion. Here, we report the use of a network of CdSe branched…
The realization of high-performance two-dimensional (2D) solar photovoltaic systems are both fundamentally intriguing and practically appealing to meet the fast-growing energy requirements. Since the limited application of single 2D…
High light absorption (~15%) and strong photoluminescence (PL) emission in monolayer (1L) transition metal dichalcogenide (TMD) make it an ideal candidate for optoelectronic applications. Competing interlayer charge (CT) and energy transfer…
Two dimensional Ruddlesden Popper (2D) RP hybrid perovskites exhibit substantially higher chemical and structural stability than their three dimensional (3D) counterparts, positioning them as promising candidates for next generation…
The shift from fossil fuels to renewable energy sources is essential for reducing global carbon emissions and addressing climate change. Developing advanced materials for efficient hydrogen storage enables sustainable energy solutions in…
High-harmonic generation (HHG) in two-dimensional materials offers a compelling route toward compact extreme ultraviolet sources and probing electron dynamics on the attosecond scale. However, achieving precise control over the emission and…
Molecular hydrogen (H$_2$) production by electrochemical hydrogen evolution reaction (HER) is being actively explored for non-precious-metal based electrocatalysts that are earth-abundant and low cost like MoS$_2$. Although it is…