First-principles study on the electronic and optical properties of Si and Al co-doped zinc oxide for solar cell devices

First-principles Calculation of the Electronic Structure and Optical Properties of ZnO Co-doped with Nb and Ta

“…The lattice constant which we calculated a and c, and the volume V of pure ZnO, and Nb-, Ta-, and ZnO co-doped with Nb and Ta, are shown in Table 2. As shown in Table 1, the parametric values, after optimization, of a and c were calculated as 3.272 and 5.261 respectively, which are in good agreement with the experimental values [2,30,32,33]. Meanwhile, it can be perceived that the lattice constants of doped ZnO increased gradually, as shown in Table 2 According to the results, the Nb-doped ZnO and Tadoped ZnO show the least lattice distortion and doping feasibility.…”

“…The ideal structure of ZnO exhibits a hexagonal wurtzite crystal structure with the corresponding space group symmetry of P63mc, with the primitive cell parameters listed as follows: a = b = 0.3249 nm, c = 0.5204 nm, α = β = 90°, and γ = 120° [30]. Based on the primitive cell, a 2 × 2 × 2 ZnO supercell was constructed as the model of the ZnO.…”

“…Experimental and calculated lattice constants, (a = b, c), and volume V of ZnO a, nm c, nm V, nm 3 c/a Exp.a[2] 0.3283 0.5311 49.573×10 -3 1.618 Exp.b[32] 0.3247 0.5203 47.506×10 -3 1.602 Exp.c[33] 0.3278 0.5295 49.274×10 -3 1.615 Cal.d[30] 0.3249 0.5204 47.574×10 -3 1.602 Cal. e (Present Study) 0.3272 0.5261 48.778×10 -3 1.608 Lattice constants a and c and volume V of pure ZnO, Nb-, Ta-, ZnO co-doped with Nb and Ta…”

Insight into the complexation mechanism between a BiVO4photoanode and tartaric acid for efficient photoelectrochemical H2production

“…As a bimetallic oxide, the VB composition of BiVO 4 is quite different from most n-type monometallic oxide semiconductors (e.g., ZnO, TiO 2 , and WO 3 ) whose VB is only contributed by O 2p states. [21][22][23][29][30][31] However, the Bi element in BiVO 4 non-negligibly contributes to the upper part of the VB, and the VB of BiVO 4 is dominated by the hybridization of Bi 6s and O 2p states. 30,31 The band structure and the band positions of BiVO 4 are displayed in Fig.…”

“…On the other hand, other photoanodes, such as ZnO, TiO 2 , and WO 3 , were further synthesized to construct PEC fuel cells, and their metal complexation sites are not involved in the VB contribution of the semiconductors. [21][22][23][24][25]…”