Phase stability and electronic properties of silver halides

Abstract

In this work, we study the phase stability and electronic properties of silver halides ( AgBr, AgCl and AgI) using the full-potential linearized augmented plane wave method within the density functional theory. In this approach, the WuÀCohen generalized gradient approximation was used for the exchangeÀcorrelation potential. Moreover, the modified BeckeÀJohnson approximation was also used for bandstructure calculations. Various structural phase transitions were considered here in order to confirm the most stable structure and to predict the phase transition under hydrostatic pressure. In addition, we have studied the band structures of the stable phases of these compounds which reveal that the three compounds exhibit semiconducting behavior. The results obtained are compared with other calculations and experimental measurements.

Optoelectronic Properties of Cs2AgBiBr6 Thin Films: The Influence of Precursor Stoichiometry

“…The XRD data are shown in Figure and reveal secondary phases for the films with different stoichiometric ratios. As expected from the chemical equations in Figure S7, the ( 1.15:1 )films show peaks at 2θ = 30.81, 44.13, and 54.86° belonging to the AgBr secondary phase (Figure a) . Films with the ( 1:1.15 ) ratio exhibit additional peaks at similar angles; however, a peak at 54° is not visible, which indicates cubic BiBr 3 as a secondary phase (Figure b) as expected from Figure S7 .…”

“…As expected from the chemical equations in Figure S7, the (1.15:1)films show peaks at 2θ = 30.81, 44.13, and 54.86°belonging to the AgBr secondary phase (Figure 6a). 51 Films with the (1:1.15) ratio exhibit additional peaks at similar angles; however, a peak at 54°is not visible, which indicates cubic BiBr 3 as a secondary phase (Figure 6b) as expected from Figure S7. 52 For (1:0.85)films, the secondary-phase Cs 2 AgBr 3 would be expected from the reaction scheme in Figure 5.…”

Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation

“…The converged lattice parameter for AgBr was 6.30 Å, which is in good agreement with the reported value of 6.33 Å [43], with a deviation of only 0.03 Å (0.47%). The AgBr unit-cell has a cubic face-centered geometry with 4 Ag and 4 Br atoms, as represented in Figure 1.…”

A DFT Study of Optoelectronic and Photo-catalytic Properties in 2D Copper and Silver Halides Through Strain Engineering

“…CuCl has band gap of 1.64 eV, which is consistent with the previous reports. 39,40 While other structures CuBr, CuI, AgCl, AgBr and AgI has bandgap values of 1.97eV, 1.87 eV , 177 eV, 1.68 eV and 1.64 eV respectively. On the other hand bandgap of bulk (CuCl, CuBr, CuI, AgCl, AgBr and AgI) are 1.99 eV, 1.80 eV, 2.35 eV, 3.86 eV, 3.11 eV and 2.757 eV respectively.…”