First-principles of Be/Mg/Ca doping and point defects of VZn and Hi in the magnetic and optical properties of ZnO

Qi, Mude; Hou, Qingyu; Sha, Shulin; Chen, Meixu

doi:10.1016/j.mssp.2021.105857

Cited by 17 publications

(5 citation statements)

References 66 publications

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“…The higher the CB position of the semiconductor, the stronger reducibility the photogenerated electrons have; the lower the VB position, the stronger oxidizability the photogenerated holes have. [ 72 ] The positions of the CB edge in the Ti 24 O 47 C (001) and Ti 24 O 47 N (001) systems are lower than that in the undoped bilayer Ti 24 O 48 (001) system. Therefore, the hydrogen production in the reduction reactions of the Ti 24 O 47 C (001) and Ti 24 O 47 N (001) systems is improved, and Ti 24 O 47 N (001) system is better.…”

Section: Resultsmentioning

confidence: 99%

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First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

Wang,

Hou

2023

Physica Status Solidi (b)

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Most studies have theoretically and experimentally investigated the effects of single‐element C/N/S doping on the magnetic and photocatalytic properties of three‐dimensional TiO2. However, only a few comparative studies are available on the magnetic and photocatalytic properties of two‐dimensional anatase TiO2 doped with C, N, or S. Based on the density functional theory framework, generalized gradient approximation + U method of the first principles is used to investigate the effects of doping three nonmetallic elements (C/N/S) on the magnetic and photocatalytic properties of bilayer anatase TiO2. The bilayer Ti24O47N (001) is found to have the lowest formation energy, the largest cohesion energy, is relatively stable, and exhibits magnetic property with a magnetic moment of −1.0 . The holes and electrons of Ti24O47N (001) system have longest carrier lifetime. The ratio of their average effective masses is 1.28, and the carrier separation in this system is good. The system is most favorable for the preparation of H2 and O2 from water decomposition. Within the 420–790 nm wavelength range, the Ti24O47N (001) system shows the strongest absorption spectrum intensity, the most prominent redshift, and the best activity. Thus, the bilayer Ti24O47N (001) system is an optimal photocatalyst.

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Section: Resultsmentioning

confidence: 99%

Section: Analysis Of Band Edge Positionsmentioning

confidence: 99%

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

Wang,

Hou

2023

Physica Status Solidi (b)

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“…The quantum yield of the semiconductor photocatalyst is concerned with the transmission speed of photoinduced electrons and holes, and the transmission speed of photo-induced electrons and holes is related to the efficient quality of carriers, that is, the lower the efficient quality of the carriers is, the faster the transmission speed will become; on the contrary, the larger the effective mass of the carrier is, the slower the transmission rate will become [54]. The formula is expressed as equation ( 14) [55]:…”

Section: Carrier Lifetimementioning

confidence: 99%

Effects of intrinsic point defects (Ti_i-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO₂

Wang,

Hou

2024

Phys. Scr.

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Despite the progress on the photocatalytic performance of TiO2 as a typical photocatalytic material, previous research has overlooked the systematic study of the coexistence of Tii and Vo on the photocatalytic property of rutile or anatase TiO2 with bilayers. Studies on the comparative photocatalytic property of these materials have been rarely reported. Thus, the influences of point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile or anatase TiO2 were investigated by GGA + U calculations under density general function theory framework. Results showed that the bilayer rutile Ti24TiiO47 (1 1 0) system exhibited the highest relative stability, strong carrier activity, reduced carrier recombination, and the longest lifetime. Furthermore, the absorption spectrum is clearly red shifted. This system is beneficial for the dissociation of water to produce H2 and O2. This research provides certain theoretical reference value on the design and fabrication of novel bilayer rutile TiO2(1 1 0) surface photocatalysts.

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“…The quantum efficiency of photocatalysis is related to the transport rate of photogenerated electrons and holes, and the transport rate of photogenerated electrons and holes is inversely proportional to the effective mass of carriers. Therefore, the smaller the effective mass of the carrier is, the faster is its transfer rate [52]. The relationship between the carrier transmission rate and effective mass can be characterized by formula (4) [53]:…”

Section: Effective Quality and Transmission Performance Analysismentioning

confidence: 99%

First principles of Fe/Co/Ni doping and the coexistence of O vacancy in the magnetic and optical properties of rutile TiO₂(110) surface

Zhen-Duo¹,

Hou²,

Qi³

et al. 2022

Phys. Scr.

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The research on the photocatalytic properties of TiO2 by doping transition metals (Fe/Co/Ni) has achieved certain progress. However, the effects of Fe/Co/Ni doping and the coexistence of O vacancies on the photocatalytic properties of TiO2 have been rarely reported. Oxygen vacancies are the most common point defects in TiO2 materials, and the precise control of O vacancies in experiments presents difficulty. To solve this problem, this study used first principles under the framework of density functional theory to investigate the effects of Fe/Co/Ni doping and the coexistence of O vacancies on the magnetic and optical properties of rutile TiO2(110) surface. The findings indicated that the formation energy of the (110) surface of rutile TiO2 doped with transition metals Fe, Co, and Ni and coexisting with O vacancies was smaller under Ti-rich conditions than under O-rich conditions. Under Ti-rich conditions, the doping system easily formed and exhibited a high stability. The findings on magnetic properties indicated that the Fe/VO-TiO2, Co/VO-TiO2, and Ni/VO-TiO2 systems all exhibited magnetism on the (110) surface. The Fe/VO-TiO2(110) surface had the largest magnetic moment and the best magnetic properties. The study of optical properties showed that the Fe/VO-TiO2(110) surface had the longest carrier lifetime, strongest surface activity, and most evident red shift in the absorption spectrum. The oxidation capability of the Fe/VO-TiO2(110) surface was relatively the best. Fe doping and the coexistence of O vacancies are the most beneficial to the photocatalysts for the production of O2 by dissociation of water on the surface of rutile TiO2(110).

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First-principles of Be/Mg/Ca doping and point defects of VZn and Hi in the magnetic and optical properties of ZnO

Cited by 17 publications

References 66 publications

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

Effects of intrinsic point defects (Ti_i-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO₂

First principles of Fe/Co/Ni doping and the coexistence of O vacancy in the magnetic and optical properties of rutile TiO₂(110) surface

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First-principles of Be/Mg/Ca doping and point defects of VZn and Hi in the magnetic and optical properties of ZnO

Cited by 17 publications

References 66 publications

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO2 (001)

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO2 (001)

Effects of intrinsic point defects (Tii-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO2

First principles of Fe/Co/Ni doping and the coexistence of O vacancy in the magnetic and optical properties of rutile TiO2(110) surface

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First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

Effects of intrinsic point defects (Ti_i-Vo) on the photocatalytic performance of bilayer rutile/anatase TiO₂

First principles of Fe/Co/Ni doping and the coexistence of O vacancy in the magnetic and optical properties of rutile TiO₂(110) surface