arXiv subjects

Finja Tadge

Publications and source records attributed to Finja Tadge.

3 recordsLinked to original sources

arXiv2026

A modified Moss rule highlights underexplored classes of high refractive index materials

High refractive index dielectrics are central to photonic applications, yet the empirical Moss rule imposes a fundamental trade-off between refractive index and optical transparency. We introduce a modified Moss rule anchored to the optical absorption edge rather than the fundamental bandgap, capturing materials where various physical mechanisms suppress absorption well above the electronic gap. Screening the Materials Project database with this metric reveals recurring chemical compositions and structural prototypes in the materials with the most promising refractive index/transparency trade-offs. These materials include chalcopyrites, Zintl pnictides, and early transition metal multi-anion chalconitrides and oxychalcogenides compounds. Hybrid density functional theory calculations reveal that the chalconitride (Hf,Zr)2(S,Se)N2 family can achieve a combination of ultra-high refractive indices, low effective masses and transparency windows extending deep into the UV, surpassing state-of-the-art TiO2 and SiC. Our results establish (Hf,Zr)2(S,Se)N2 compounds as a unique and largely unexplored material family for next-generation photonic applications.

cond-mat.mtrl-sci↗

arXiv2026

Rapid estimation of synthesizability windows of inorganic materials from first principles

Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. We combine density functional theory (DFT) with machine-learned interatomic potentials to enable high-throughput generation of phase predominance diagrams as a function of temperature and partial pressures of the gaseous reactants. These diagrams can immediately be used by experimentalists to translate computational predictions into real synthesis parameters in the lab. Predominance diagrams are generated for a diverse set of binary compounds and for 48 more complex ternary metal phosphosulfide systems, but the method is in principle scalable to any inorganic material class. The calculated predominance diagrams generally show good agreement with the experimental synthesis literature, with a drastic reduction in computational cost compared to a full DFT approach. We find several examples of compounds that appear as metastable in a zero-temperature stability hull picture, but that become thermodynamically stable under well-defined synthesis windows.

cond-mat.mtrl-sci↗

arXiv2026

A sulfonitride transparent conductive thin film with ultra-high refractive index

With the rise of AI-assisted materials screening, extraordinary properties are now frequently predicted in experimentally uncharted material systems, highlighting the need to develop new synthesis methods for unconventional materials beyond the classic bulk powder form. Here, we establish the first thin-film growth route for any metal sulfonitride compound by realizing Zr2SN2 films with a rare and compelling combination of optical and electrical properties. Zr2SN2 is transparent across most of the visible range while exhibiting a very high average refractive index of 2.95 in the visible, exceeding expectations based on conventional refractive index-bandgap scaling. Importantly, the same Zr2SN2 film shows degenerate n-type conductivity with carrier density above 10^20 cm-3 and intragrain mobility above 8 cm2V-1s-1, approaching those of established transparent conductive oxides. Zr2SN2 thus demonstrates that strong light-matter interaction, optical transparency and electrical conductivity can be reconciled within a single material platform, revealing a new class of high-refractive-index transparent conductors.

cond-mat.mtrl-sci↗