Motivated by the successful synthesis of 2D C2F diamanes [Bakharev, P.V. et al., Nat. Nanotechnol. 15, 59–66 (2020)], we have systematically investigated the structural stability, in-plane mechanical, optoelectronic, ...

We predict an allotrope of yttrium with an incommensurate host–guest structure by using 𝑎𝑏 𝑖𝑛𝑖𝑡𝑖𝑜 random structure searching technique, based on first-principles calculation. Along with this, we propose a set ...

Motivated by the need for an effective way of storing hydrogen (H2), a promising energy carrier, we have performed density functional theory (DFT) calculations with different van der Waals corrections coupled with the ...

Lanthanum hydride compounds LaH3 become stabilized by yttrium substitution under the influence of moderate pressure. Novel materials with a wide range of changes in the structural properties as a function of hydrogen are ...

Organic electrode materials are becoming increasingly important as they reduce the C-footprint as well as the production cost of currently used and studied rechargeable batteries. With increasing demand for high-energy-density ...

Through density functional theory (DFT)-based computations, a systematic exploration of the newly predicted 2D phosphorene allotrope, namely holeyphosphorene (HP), is carried out. It is revealed that HP shows a ...