Effects of native defects and cerium impurity on the monoclinic BiVO4 photocatalyst obtained via PBE+U calculations

2020 ◽  
Vol 22 (43) ◽  
pp. 25297-25305
Author(s):  
Jihua Zhang ◽  
Xia Chen ◽  
MingSen Deng ◽  
Hujun Shen ◽  
Hang Li ◽  
...  

Under O-rich conditions, during the substitution of V by Ce in the single negatively charged state (Ce1−V) for m-BiVO4, no localized state is found within the calculated band gap so as to improve photocatalysis.

1999 ◽  
Vol 586 ◽  
Author(s):  
Shu Hamada ◽  
Koichi Kawahara ◽  
Sadahiro Tsurekawa ◽  
Tadao Watanabe ◽  
Takashi Sekiguchi

ABSTRACTGrain boundaries in polycrystalline silicon are most likely to generate localized states in band gap. The localized states play a dominant role in determining the performance of solar cells by acting as traps or recombination center of carriers. In the present investigation, the scanning electron microscope - electron channeling pattern(SEM/ECP) method and SEM - electron back scattered diffraction pattern(SEM/EBSD) technique were applied to characterize the grain boundaries in p-type polycrystalline silicon with 99.999%(5N) in purity. Thereafter, temperature dependence of electrical activity of individual grain boundaries was measured by an electron beam induced current(EBIC) technique.It has been found that temperature dependence of EBIC contrast at grain boundaries can change, depending on the misorientation angle the orientation of the boundary plane. The results can be explained by the difference in the position of the localized state within the band gap on the basis of the Shockley-Read-Hall statistics. The {111} ∑3 symmetrical tilt boundary has shallow states, while high ∑ boundaries have deep states. Low angle boundaries reveal high electrical activities. The EBIC contrast at low angle boundaries was found to increase with increasing misorientation angle up to 2° followed by an almost constant value. High electrical activity at low angle boundaries is probably attributed to a stress field of primary dislocations forming low angle boundaries.


2001 ◽  
Vol 677 ◽  
Author(s):  
Yaxiang Yang ◽  
Leonid Muratov ◽  
Bernard R. Cooper ◽  
Thomas H. Myers ◽  
John M. Wills

ABSTRACTWe have used the ab-initio full potential LMTO method to model native defects and chlorine-impurity-related defects in ZnSe and ZnxMg1−xSe. Our results show that there is a strong tendency for formation of a defect complex between a chlorine impurity at the Se site and a vacancy at the neighboring Zn site. The formation energies of this complex and other chlorine related defects decrease in the presence of magnesium. However, the maximum achievable electron concentration in the presence of magnesium is lower because of the increase in the band gap.


Author(s):  
Chun Yuen HO ◽  
Chia Hsiang Li ◽  
Chao Ping Liu ◽  
Zhi-Quan Huang ◽  
Feng-Chuan Chuang ◽  
...  

Abstract CdO-ZnO alloys (CdxZn1-xO) exhibit a transformation from the wurtzite (WZ) to the rocksalt (RS) phase at a CdO composition of ~70% with a drastic change in the band gap and electrical properties. RS-CdxZn1-xO alloys (x>0.7) are particularly interesting for transparent conductor applications due to their wide band gap and high electron mobility. In this work, we synthesized RS-CdxZn1-xO alloys doped with different concentrations of In dopants and evaluated their electrical and optical properties. Experimental results are analyzed in terms of the amphoteric native defect model and compared directly to defect formation energies obtained by hybrid density functional theory (DFT) calculations. A saturation in electron concentration of ~7x1020cm-3 accompanied by a rapid drop in electron mobility is observed for the RS-CdxZn1-xO films with 0.7≤x<1 when the In dopant concentration [In] is larger than 3%. Hybrid DFT calculations confirm that the formation energy of metal vacancy acceptor defects is significantly lower in RS-CdxZn1-xO than in CdO, and hence limits the free carrier concentration. Mobility calculations reveal that due to the strong compensation by native defects, RS-CdxZn1-xO alloys exhibit a compensation ratio of >0.7 for films with x<0.8. As a consequence of the compensation by native defects, in heavily doped RS-CdxZn1-xO carrier-induced band filling effect is limited. Furthermore, the much lower mobility of the RS-CdxZn1-xO alloys also results in a higher resistivity and reduced transmittance in the near infra-red region (λ>1100 nm), making the material not suitable as transparent conductors for full spectrum photovoltaics.


2007 ◽  
Vol 91 (12) ◽  
pp. 121110 ◽  
Author(s):  
K. X. Chen ◽  
Q. Dai ◽  
W. Lee ◽  
J. K. Kim ◽  
E. F. Schubert ◽  
...  
Keyword(s):  
Band Gap ◽  

1991 ◽  
Vol 66 (5) ◽  
pp. 648-651 ◽  
Author(s):  
D. B. Laks ◽  
C. G. Van de Walle ◽  
G. F. Neumark ◽  
S. T. Pantelides

2000 ◽  
Vol 639 ◽  
Author(s):  
Hisashi Kanie ◽  
Kosei Sugimoto ◽  
Hiroaki Okado

ABSTRACTThis paper describes a comparison of the optical properties of InGaN:Zn with that of GaN:Zn and InGaN by measuring photoluminescence excitation (PLE) spectra at 77 K. It is well known that MOCVD grown InGaN films tend to have a fluctuation in In concentration which results in a fluctuation of the band gap energy. The PL mechanism in InGaN films has been assigned to the annihilation of an exciton at the potential minima caused by the fluctuated band gap potential. We grew InGaN(:Zn) and GaN:Zn microcrystals emitting intense blue luminescence by a reaction of GaN and In2S3 with NH3 in the range of 850 to 900 °C. The samples grown at various temperatures show two PLE peaks: one weak peak is located around 3.47 eV, which we attribute to the band gap energy, and the other peak around 3.15 eV, which we attributed to the In localized state level. We had proposed an atomic structure of the localized state based on an isoelectronic trap theory. However, it is necessary to estimate the order of potential fluctuation of the grown InGaN microcrystal is small in order to assure the isoelectronic trap theory. PLE spectra of InGaN:Zn were measured and compared with that of GaN:Zn to estimate the degree of energy gap fluctuation. As the shape of a PLE peak of InGaN:Zn at around 3.47 eV was comparable to that of GaN:Zn, we concluded that the isoelectronic trap model holds for the grown InGaN microcrystals.


2014 ◽  
Vol 28 (23) ◽  
pp. 1450150 ◽  
Author(s):  
Si-Qi Zhan ◽  
Hui Wan ◽  
Liang Xu ◽  
Wei-Qing Huang ◽  
Gui-Fang Huang ◽  
...  

Bismuth sulfide ( Bi 2S3) exhibits excellent photocatalytic activity under visible light. We perform first-principles, density-function theory (DFT) calculations of the electronic structure for the Bi 2S3 with native vacancy to facilitate its applications by gaining insight into the role of native defects. We find that the Bi vacancies are effective p-type defects for Bi 2S3, while the S vacancies induce an intermediate level appearing in the band gap. Besides one Bi vacancy, the native vacancy defect at other four inequivalent positions in Bi 2S3 leads to a reduction of band gap. Moreover, the change of band gap depends on the position of native vacancy defect. The results indicate that the native defects are the most likely physical cause for the scattered band gaps obtained by experiments. The influence of native vacancy defects on the photocatalytic properties of Bi 2S3 is also discussed.


2004 ◽  
Vol 813 ◽  
Author(s):  
A. Janotti

ABSTRACTHydrogen is an omnipresent impurity in semiconductors, often associated with other impurities and native defects, strongly affecting their electronic properties by passivating deep and shallow levels, or activating isoelectronic centers, and can be intentionally or unintentionally incorporated. On the other hand, nitrogen has profound effects on the electronic structure of conventional III-V compounds: just a few percent of N can drastically lower the band gap of GaAs making it suitable for long-wavelength optical devices; isovalent doping of GaP by N leads to a quasidirect band gap with enhanced optical functionality. The large difference in electronegativity between N and other group V elements is expected to couple with the high chemical activity of H, raising crucial questions about the behavior of H in dilute nitride alloys that theories of hydrogen in conventional semiconductors or in commom-anion nitrides are unable to answer. Here we show that N can qualitatively alter the electronic behavior of hydrogen: In GaAsN, an H atom bonds to N and can act as a donor in its own right, whereas in GaAs and GaN, H is amphoteric; Nitrogen also stabilizes the complex, that is otherwise unstable against the formation of interstitial H2 molecules, reversing the effect of N on the band gap of GaAs, allowing us to interpret several recent experiments.


Author(s):  
S. R. M. Thalluri ◽  
C. Martinez-Suarez ◽  
A. Virga ◽  
N. Russo ◽  
G. Saracco

2017 ◽  
Vol 31 (07) ◽  
pp. 1750068
Author(s):  
A. M. Ibraheem ◽  
M. H. Eisa ◽  
W. Adlan ◽  
George O. Amolo ◽  
M. A. H. Khalafalla

This paper reports on semilocal and hybrid density functional analysis of charge-transition levels of native defects in BaF2 structure. The transition level is defined as the Fermi level where two defect charge states have the same formation energy. The errors arising from the small supercell size effects have been relieved through extrapolating the formation energies to the limit of infinite supercell size. The level placement in the corrected band gap is achieved using a correction factor obtained from the difference between the valence band maxima in semilocal and hybrid calculations. The band gap size from hybrid calculation is validated using the full-potential, linearized augmented planewave method with the modified Becke–Johnson exchange potential. Our results are sufficiently accurate and, thus, significant for direct comparison with experiments.


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