Tailoring the Optical Properties of Zinc Oxide via Bismuth Doping and Codoping Strategies: From Birefringence to Metallicity

Abstract

Density functional theory was employed to explore the effect of Bi as a high-index dopant on the optical properties of titanium dioxide (TiO 2 ), zirconium dioxide (ZrO 2 ), and zinc oxide (ZnO). It was found that Bi Metal substitutional doping results in a reduction of the band gap energy (E g ) by creating new defect states in all investigated oxides. In the case of ZnO, the in-plane refractive index (n x,y ) is doubled (>3) over a wide band in mid-and far-IR regions, and the largest birefringence is observed compared to other materials reported in the literature. The presence of oxygen vacancies (O v ) was found to lower the optical losses, as evident by the decreased absorption cross section of a 250 nm radius sphere as revealed via the FDTD simulation. At 12% Bi doping, metallicity is obtained with optical losses lower than silver, gold, and transitionmetal nitrides. Codoping with Bi and interstitial hydrogen (H i ) or substitutional aluminum (Al Zn ) showed the same effect, which increases both the in-plane and out-of-plane indices even higher but at the expense of increasing the optical losses.

Antiviral Electrospun Polyamide Three-Layered Mask Filter Containing Metal Oxide Nanoparticles and Black Seed Oil

“…The sharp peak at 2θ = 30° corresponds to the (100) plane. 43 The peak at 33° corresponds to the (002) plane and the peaks at 2θ = 35, 48, 58, and 62° correspond to the (101), (102), (110), and (103) plans, respectively. 43 …”

“… 43 The peak at 33° corresponds to the (002) plane and the peaks at 2θ = 35, 48, 58, and 62° correspond to the (101), (102), (110), and (103) plans, respectively. 43 …”

“…43 The peak at 33°corresponds to the (002) plane and the peaks at 2θ = 35, 48, 58, and 62°correspond to the (101), ( 102), (110), and (103) plans, respectively. 43 The FESEM images of the electrospun polyamide with 0, 15, and 30% oil are shown in Figure 2a−c. Note that the addition of oil causes an increase in the fiber diameter.…”

Boosting selectivity towards formate production using CuAl alloy nanowires by altering the CO2reduction reaction pathway

“…Density functional theory (DFT) calculations were also employed to investigate the electrochemical performance with regards to energy barriers, 20 reaction mechanism, 21 and electronic properties. 22 DFT calculations revealed that Al enhances the ability of the material's active sites to bind to CO 2 molecules through the O instead of the C site, which is the first intermediate state for the formation of formic acid. It is theorized that this is the main reason behind the greater formic acid production observed.…”