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oai:figshare.com:article/34025308 2026-09-29T17:09:01Z category_1 category_146 category_915 category_272 category_873 category_734 portal_63 item_type_6 month_year_09_2026

Comprehensive First-Principles Study on the Multifaceted Properties of Four BiVO₄ Polymorphs: Unraveling the Structure–Property Relationships Xiong Zhang (289072) Pengju Li (2553166) Yanning Yang (667614) Fuchun Zhang (129371) Wenxiang Liu (16805691) Biophysics Space Science Physical Sciences not elsewhere classified Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified possesses high hardness pollutant degradation owing photogenerated charge carriers narrowest band gap induces local polarization favorable band gap 06 – 3 highest adsorption stability favorable chemical stability study systematically elucidates 4 </ sub 4 ev superior stability systematically investigated principles study water splitting using first thereby establishing theoretical foundation structural distortion results demonstrate rational optimization principles calculations photocatalytic performance pair electrons multiscale properties multifaceted properties mechanical perspectives lower ductility environmental compatibility energy range effectively facilitate comprehensive first 50 ev 23 ev Bismuth vanadate (BiVO₄) has emerged as a widely studied photocatalytic material for water splitting and pollutant degradation owing to its favorable band gap of approximately 2.4 eV, favorable chemical stability, and environmental compatibility. Using first-principles calculations, we systematically investigated the multiscale properties of four BiVO₄ polymorphs (sm, op, zt, and st-BiVO₄). Results demonstrate that sm-BiVO₄ exhibits the narrowest band gap (2.23 eV) among the four polymorphs and the highest adsorption stability, with only one unstable configuration identified among 21 adsorbate–facet combinations. This superior stability is attributed to structural distortion that induces local polarization and lone-pair electrons, which effectively facilitate the separation of photogenerated charge carriers. This polymorph also exhibits higher visible light absorption coefficients than those of st-BiVO₄ across the energy range of 2.06–3.50 eV and shows stable surface adsorption. Thermodynamically, zt-BiVO₄ is more stable, whereas mechanical analysis reveals that sm-BiVO₄ possesses high hardness and modulus but lower ductility. This study systematically elucidates the structure–property relationships of BiVO₄ from electronic, optical, adsorptive, thermodynamic, and mechanical perspectives, thereby establishing a theoretical foundation for the rational optimization of its photocatalytic performance. 2026-09-29T00:00:00Z Text Journal contribution 10.1021/acs.langmuir.6c04162.s001 https://figshare.com/articles/journal_contribution/Comprehensive_First-Principles_Study_on_the_Multifaceted_Properties_of_Four_BiVO_sub_4_sub_Polymorphs_Unraveling_the_Structure_Property_Relationships/34025308 CC BY-NC 4.0