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oai:figshare.com:article/34020601 2026-09-29T03:05:50Z category_1 category_4 category_146 category_915 category_7 category_19 category_873 category_39 category_734 portal_63 item_type_6 month_year_09_2026

Chemical Design Rule for Ultraviolet-Emitting Color Centers: The Role of Host Ionicity Chen Qiu (775771) Xiao-Lan Yan (23586341) Cai-Xin Zhang (23672136) Yu Song (316955) Su-Huai Wei (1281639) Biophysics Biochemistry Space Science Physical Sciences not elsewhere classified Medicine Pharmacology Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified space quantum communication particularly fertile platform monotonic redshift tendency local deviations arising host bonding character derived defect states compatible quantum networking chemically rich set associated atomic potential state quantum photonics covalent versus ionic chemical design rule emitting color centers corresponding divacancy splitting predict zpl trends host ionicity solid emitting xv centers engineering uv spes unified rule lattice divacancy divacancy yields yet robust state ultraviolet results provide reach 5 photon emitters phonon lines orbital hybridization optical two naturally pushing level manifold lattice strain highly desirable help rationalize heavier impurities gap hosts free spectroscopy covalent diamond competing strain blind free basic understanding bandgap alone analogous transitions 61 ev Solid-state ultraviolet (UV) single-photon emitters (SPEs) are highly desirable for solar-blind free-space quantum communication, ion-compatible quantum networking, and label-free spectroscopy, yet robust and well-understood UV color centers remain scarce even in wide-gap hosts such as diamond. Here we show that the energy of zero-phonon lines (ZPLs) is not controlled by the bandgap alone, but is governed by the host bonding character (covalent versus ionic) through the bonding–antibonding splitting of lattice divacancy-derived defect states. In covalent diamond, the divacancy yields only a 0.79 eV separation within the optical two-level manifold, so that most established centers exhibit ZPLs predominantly in the near-infrared or visible. By contrast, in ionic cubic boron nitride (c-BN), the corresponding divacancy splitting can reach 5.61 eV, naturally pushing the analogous transitions into the UV band. Building on this basic understanding, we establish a unified rule, combining impurity-associated atomic potential, lattice strain, and orbital hybridization, to predict ZPL trends of vacancy-impurity-vacancy (XV) centers in c-BN. Guided by this framework, we identify a chemically rich set of UV-emitting XV centers and reveal a roughly, though not strictly, monotonic redshift tendency of the ZPL for heavier impurities, with local deviations arising from competing strain, orbital hybridization, the Jahn–Teller effect, and spin–orbit coupling. These results provide a chemically transparent design rule for engineering UV SPEs in wide-gap hosts and help rationalize the scarcity of UV centers across materials, highlighting c-BN as a particularly fertile platform for solid-state quantum photonics. 2026-09-28T00:00:00Z Text Journal contribution 10.1021/jacs.6c10140.s001 https://figshare.com/articles/journal_contribution/Chemical_Design_Rule_for_Ultraviolet-Emitting_Color_Centers_The_Role_of_Host_Ionicity/34020601 CC BY-NC 4.0