Effect of different valence states point defects on carrier activity and lifetime and photocatalytic properties of GaN:Be/Mg/Ca system

Yin, Xiang; Hou, Qingyu; Chen, Hao; Zhao, Chunwang

doi:10.1007/s10853-021-06813-1

Cited by 6 publications

(5 citation statements)

References 47 publications

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“…This is consistent with the calculation method in ref. [55]. The number of quantum states of the p–d antibonding state in the CBM of the doped system is smaller than that of the p–d antibonding state in the CBM of the undoped Ti 24 O 48 (001) system.…”

Section: Resultsmentioning

confidence: 92%

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: 92%

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 complex dielectric function can describe the light absorption properties of semiconductor materials, indicated as ε(ω) = ε 1 (ω) + i ε 2 (ω), where ε 1 (ω) and ε 2 (ω) refer to real and imaginary parts, respectively, which are represented by eqs and . ε 1 ( ω ) = 1 + 2 π ρ 0 ∫ 0 ∞ ω ′ ε 2 ( ω ) ω ′ 2 − ω 2 normald ω ε 2 ( ω ) = c ω 2 ∑ normalV , normalC ∫ B Z 2 ( 2 π ) 2 false| M normalC normalV ( κ ) false| 2 × δ ( E C κ − E V κ − ℏ ω ...…”

Section: Resultsmentioning

confidence: 99%

“…The complex dielectric function can describe the light absorption properties of semiconductor materials, indicated as ε(ω) = ε 1 (ω) + i ε 2 (ω), where ε 1 (ω) and ε 2 (ω) refer to real and imaginary parts, respectively, which are represented by eqs and . where the physical meaning of ρ 0 , ω, ω′, | M CV ( k )| 2 , E C k , and E V k in the formula has been stated in the previous research . The Krames–Krönig dispersion relation is utilized to derive the absorption coefficient α(ω), which is described as …”

Section: Resultsmentioning

confidence: 99%

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Effects of Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

Wang,

Hou,

Guo

2024

ACS Sustainable Chem. Eng.

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“…The narrowed bandgap facilitates carrier jumping, and it could significantly improve the visible spectrum performance of the system. [ 53 ] Among all the systems, Ga 30 NaH i O 48 demonstrated the narrowest bandgap.…”

Section: Results and Analysismentioning

confidence: 99%

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

Bai,

Hou,

et al. 2023

Physica Status Solidi (b)

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Under vacuum environment, an H interstitial must exist when Ga2O3 is prepared by organometallic chemical vapor deposition. However, few first‐principles systematic studies have been conducted on the influences of point vacancies (VGa, Hi) on the photocatalytic performance and magnetism of Ga2O3:(Li or Na or K) systems, and VGa is a challenge in experiments. Therefore, the first‐principles generalized gradient approximation GGA + U theory is adopted in this study. A first‐principles study is conducted on the formation energy (E f), photocatalytic performance, and magnetism of Ga30MO48 (M = Li or Na or K) and Ga30MHiO48 systems. In the results, it is shown that under Ga‐poor conditions, the Ga30MO48 and Ga30MHiO48 systems are structurally stable and prone to doping. The Ga30MHiO48 system has lower E f, more structural stability, and easier doping than the Ga30MO48 system. The Ga30KO48 system exhibits magnetism, mainly generated by the O1−‐2p spin‐polarized wandering electrons near VGa. The spin‐polarized O2−‐2p and Ga‐4s states near VGa contribute to the hybrid coupling double‐exchange interaction. Moreover, the visible spectrum of the Ga30LiHiO48 system exhibits a significant redshift, a relatively high carrier activity, carrier separation, and relative maximum lifetime. It is relatively best as a photocatalyst.

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Effect of different valence states point defects on carrier activity and lifetime and photocatalytic properties of GaN:Be/Mg/Ca system

Cited by 6 publications

References 47 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 Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems

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Effect of different valence states point defects on carrier activity and lifetime and photocatalytic properties of GaN:Be/Mg/Ca system

Cited by 6 publications

References 47 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 Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO2:N (001) System

First‐Principles Study of the Influences of Point Vacancies (VGa, Hi) on the Photocatalytic and Magnetic Performance of Ga2O3:Li/Na/K Systems

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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 Oxygen Vacancies with Different Valence States on the Photo(electro)catalytic Performance of a 2D TiO₂:N (001) System

First‐Principles Study of the Influences of Point Vacancies (V_Ga, H_i) on the Photocatalytic and Magnetic Performance of Ga₂O₃:Li/Na/K Systems