First principle studies on the structural, thermodynamic and optoelectronic properties of Boron Bismuth: A promising candidate for mid-infrared optoelectronic applications

Exploration of structural, electronic, optical, mechanical, thermoelectric, and thermodynamic properties of XInO 3 (X = As, Sb) compounds for energy harvesting applications

“…Usually, the material's optical behavior calculated by complex dielectric function against photon energy (eV) as incident photons at materials. Complex dielectric function is the sum of real and imaginary part ε ( ω ) = ε 1 ( ω ) + iε 2 ( ω ) which is directly associated to the optical band gap as well as numerous fundamental factors for calculation optical properties of several solids 10,46 . We have accomplished the real and imaginary dielectric function of XInO 3 (X = As, Sb) perovskites using the mBJ approach as presented in Figure 3A,B.…”

“…Similarly, ε 2 ( ω ) has achieved maximum values about 31.6 and 18.0 at 1.86 and 2.79 eV, respectively. The complex refractive index and also extinction coefficient are dominated in Figure 3C,D induced from real and imaginary part of dielectric function have a vital role to numerically simulate optical devices 46 . We have examined the ultimately utmost n ( ω ) (5.43 and 4.34) that is associated to photon energy are approximately at 1.45 and 2.54 eV, respectively.…”

“…The complex refractive index and also extinction coefficient are dominated in Figure 3C,D induced from real and imaginary part of dielectric function have a vital role to numerically simulate optical devices. 46 We have examined the ultimately utmost n(ω) (5.43 and 4.34) that is associated to photon energy are approximately at 1.45 and 2.54 eV, respectively. Additionally, extinction coefficient attained 3.75 and 2.4 at 2.2 and 2.8 eV for XInO 3 (X = As, Sb), respectively.…”

“…Complex dielectric function is the sum of real and imaginary part ε(ω) = ε 1 (ω) + iε 2 (ω) which is directly associated to the optical band gap as well as numerous fundamental factors for calculation optical properties of several solids. 10,46 We have accomplished the real and imaginary dielectric function of XInO 3 (X = As, Sb) perovskites using the mBJ approach as presented in Figure 3A properties are mentioned in Table 1 and the ε 1 (ω) path as the highest values of XInO 3 (X = As, Sb) are approximately 29 and up to 15 at corresponding energy levels of 1.26 and 2.57 eV, respectively. Similarly, ε 2 (ω) has achieved maximum values about 31.6 and 18.0 at 1.86 and 2.79 eV, respectively.…”

First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

“…The absorption coefficient could be derived from the Kramers-Kronig dispersion relation and the definition of the direct transition probability [52,53], that is: where ω is the angular frequency; and ε 1 (ω) and ε 2 (ω) are the real part 1 and the imaginary part ε 1 (ω) of the complex dielectric function, respectively. Figure 5 shows that compared with the Zn 36 O 36 system, the Zn 35 SH i O 35 system exhibited an obvious red-shift phenomenon in the visible-light range of 380-780 nm, and the light absorption ability was enhanced.…”