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We report a first-principles, high-throughput search of X2YZ “Heuslerenes” generated by symmetry-guided exfoliation of their bulk Heusler parents. Calculated elastic tensors satisfy the 2D Born criteria, indicating mechanical stability as freestanding crystals. A deep-learning pipeline that embeds, classifies, and clusters the electronic band structures reveals three functionally distinct subsets: (i) 32 small-gap semiconductors with linear-band features alongside several half-metals exhibiting 100% spin polarization at the Fermi level, (ii) 98 compounds with noncollinear magnetic moments >1μB per formula unit, and (iii) 15 systems with ultra-low work functions, Φ < 3.0 eV, promising for spin filters, magnetoelectronics, and vacuum emitters. Topological diagnostics, parity eigenvalues, and Berry-curvature-based invariants reveal a diversity of nontrivial phases, including time-reversal invariant Z2 topological insulators and time-reversal symmetry breaking weakly magnetic Chern insulators; the latter include Rh2HfMg, which exhibits a large intrinsic anomalous Hall conductivity, σxy ≈ 285 S cm−1. Analysis of exciton absorption spectra within the framework of many-body perturbation theory and Bethe–Salpeter equations reveals large exciton binding energies, Eb > 2.3 eV, and possible excitonic insulator phases in other Rh-based Heuslerenes. Collectively, these results position Heuslerenes as a multifunctional 2D platform uniting robust magnetism, symmetry-protected topological transport, and excitonic tunability. More broadly, our symmetry-aware structure generation coupled with automated electronic, magnetic, and topological characterization defines an efficient workflow for designing quantum materials for next-generation spintronics and topological devices. 

A new generation of quantum material derived from intercalating zerovalent atoms such as Cu into the intrinsic van der Waals gap at the interface of atomically thin two-dimensional GeSe/SnS heterostructure is designed, and their optoelectronic features are explored for next-generation photovoltaic applications. Advanced ab initio modeling reveals that many-body effects induce intermediate band (IB) states, with subband gaps (~0.78 and 1.26 electron volts) ideal for next-generation solar devices, which promise efficiency greater than the Shockley-Queisser limit of ~32%. The charge carriers across the heterojunction are both energetically and spontaneously spatially confined, reducing nonradiative recombination and boosting quantum efficiency. Using this IB material in a solar cell prototype enhances absorption and carrier generation in the near-infrared to visible light range. Tuning the active layer’s thickness increases optical activity at wavelengths greater than 600 nm, achieving ~190% external quantum efficiency over a broad solar wavelength range, underscoring its potential in advanced photovoltaic technology. 

We report the mechanical properties of cubic boron nitride (c-BN) and diamond under the combined impact of dynamical pressure and temperature, calculated using ab initio molecular dynamics. Our study revealed a pronounced sensitivity of the mechanical properties of c-BN to applied pressure. Notably, c-BN undergoes a brittle-to-ductile transition at ∼220 GPa, consistent across various dynamical temperatures, while diamond exhibits no such transition. Furthermore, the Vickers hardness profile for c-BN closely mirrors that of diamond across a spectrum of temperature–pressure conditions, highlighting c-BN's significant mechanical robustness. These results underscore the superior resilience and adaptability of c-BN compared to diamond, suggesting its potential as an ideal candidate for applications in extreme environments.