Temperature, Doping, and Chemical Potential Tuning Intrinsic Defects Concentration in BiMoO: GGA + Method

Overview

Journal ACS Omega

Publisher American Chemical Society

Specialty Chemistry

Date 2023 Jun 19

PMID 37332826

Authors

Rui Wang

Liming Zhou

WenTao Wang

Affiliations

Soon will be listed here.

Abstract

Using the GGA + method, the formation energy and concentration of intrinsic defects in BiMoO are explored under different chemical conditions, with/without doping, from 120 to 900 K. We find that the intrinsic defect and carrier concentration can be deduced from the small range of calculated Fermi levels in the diagram of formation energy vs Fermi level under different conditions. Once the doping conditions or/and temperature are determined, the corresponding is only limited to a special region in the diagram of formation energy vs Fermi level, from which the magnitude relationship of defects concentration can be directly derived from their formation energy. The lower the defect formation energy is, the higher the defect concentration is. With moving under different doping conditions, the intrinsic defect concentration changes accordingly. At the same time, the highest electron concentration at the relative O-poor (point ) with only intrinsic defects confirms its intrinsic n-type behavior. Moreover, upon A/D doping, moves closer to VBM/CBM for the increasing concentration of holes/electrons. The electron concentration can also be further improved after D doping, indicating that D doping under O-poor chemical growth conditions is positive to improve its photogenerated carriers. This provides us with a method to adjust the intrinsic defect concentration and deepens our knowledge about comprehension and application of the diagram of formation energy vs Fermi level.

References

Bai J, Li X, Hao Z, Liu L . Enhancement of 3D BiMoO mesoporous spheres photocatalytic performance by vacancy engineering. J Colloid Interface Sci. 2019; 560:510-518. DOI: 10.1016/j.jcis.2019.10.013. View

Nowotny M, Bak T, Nowotny J . Electrical properties and defect chemistry of TiO2 single crystal. I. Electrical conductivity. J Phys Chem B. 2006; 110(33):16270-82. DOI: 10.1021/jp0606210. View

Jing T, Dai Y, Wei W, Ma X, Huang B . Near-infrared photocatalytic activity induced by intrinsic defects in Bi2MO6 (M = W, Mo). Phys Chem Chem Phys. 2014; 16(34):18596-604. DOI: 10.1039/c4cp01846j. View

Zhang J, Deng P, Deng M, Shen H, Feng Z, Li H . Hybrid Density Functional Theory Study of Native Defects and Nonmetal (C, N, S, and P) Doping in a BiWO Photocatalyst. ACS Omega. 2020; 5(45):29081-29091. PMC: 7675596. DOI: 10.1021/acsomega.0c03685. View

Huang C, Ma S, Zong Y, Gu J, Xue J, Wang M . Microwave-assisted synthesis of 3D BiMoO microspheres with oxygen vacancies for enhanced visible-light photocatalytic activity. Photochem Photobiol Sci. 2020; 19(12):1697-1706. DOI: 10.1039/d0pp00247j. View

Matsubara M, Saniz R, Partoens B, Lamoen D . Doping anatase TiO with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study. Phys Chem Chem Phys. 2016; 19(3):1945-1952. DOI: 10.1039/c6cp06882k. View

Xiu Z, Cao Y, Xing Z, Zhao T, Li Z, Zhou W . Wide spectral response photothermal catalysis-fenton coupling systems with 3D hierarchical FeO/Ag/BiMoO ternary hetero-superstructural magnetic microspheres for efficient high-toxic organic pollutants removal. J Colloid Interface Sci. 2018; 533:24-33. DOI: 10.1016/j.jcis.2018.08.047. View

Yang J, Yin W, Park J, Wei S . Self-regulation of charged defect compensation and formation energy pinning in semiconductors. Sci Rep. 2015; 5:16977. PMC: 4653759. DOI: 10.1038/srep16977. View

Huang Z, Pan L, Zou J, Zhang X, Wang L . Nanostructured bismuth vanadate-based materials for solar-energy-driven water oxidation: a review on recent progress. Nanoscale. 2014; 6(23):14044-63. DOI: 10.1039/c4nr05245e. View

10.

Song L, Chen L, He J, Chen P, Zeng H, Au C . The first synthesis of Bi self-doped BiMoO-BiMoO composites and their excellent photocatalytic performance for selective oxidation of aromatic alkanes under visible light irradiation. Chem Commun (Camb). 2017; 53(48):6480-6483. DOI: 10.1039/c7cc02890c. View

11.

Zhang J, Chen X, Deng M, Shen H, Li H, Ding J . Effects of native defects and cerium impurity on the monoclinic BiVO photocatalyst obtained via PBE+U calculations. Phys Chem Chem Phys. 2020; 22(43):25297-25305. DOI: 10.1039/d0cp01983f. View

12.

Li H, Li J, Ai Z, Jia F, Zhang L . Oxygen Vacancy-Mediated Photocatalysis of BiOCl: Reactivity, Selectivity, and Perspectives. Angew Chem Int Ed Engl. 2017; 57(1):122-138. DOI: 10.1002/anie.201705628. View

13.

Ran J, Zhang J, Yu J, Jaroniec M, Qiao S . Earth-abundant cocatalysts for semiconductor-based photocatalytic water splitting. Chem Soc Rev. 2014; 43(22):7787-812. DOI: 10.1039/c3cs60425j. View

14.

Liu X, Swihart M . Heavily-doped colloidal semiconductor and metal oxide nanocrystals: an emerging new class of plasmonic nanomaterials. Chem Soc Rev. 2014; 43(11):3908-20. DOI: 10.1039/c3cs60417a. View

15.

Jiang J, Zhao K, Xiao X, Zhang L . Synthesis and facet-dependent photoreactivity of BiOCl single-crystalline nanosheets. J Am Chem Soc. 2012; 134(10):4473-6. DOI: 10.1021/ja210484t. View

16.

Shimodaira Y, Kato H, Kobayashi H, Kudo A . Photophysical properties and photocatalytic activities of bismuth molybdates under visible light irradiation. J Phys Chem B. 2006; 110(36):17790-7. DOI: 10.1021/jp0622482. View

17.

Chen C, Ma W, Zhao J . Semiconductor-mediated photodegradation of pollutants under visible-light irradiation. Chem Soc Rev. 2010; 39(11):4206-19. DOI: 10.1039/b921692h. View

18.

Yu H, Jiang L, Wang H, Huang B, Yuan X, Huang J . Modulation of Bi MoO -Based Materials for Photocatalytic Water Splitting and Environmental Application: a Critical Review. Small. 2019; 15(23):e1901008. DOI: 10.1002/smll.201901008. View