Influence of Sr doping on the photoelectronic properties of CsPbX₃ (X = Cl, Br, or I): a DFT investigation

Abstract

To broaden the application of cesium lead halide perovskites, doping technology has been widely proposed. In this study, we calculated a 12.5% concentration of a Sr-doped CsPbX3 (X = Cl,...

Investigation of TM (TM=Mg, Cu) doping effect on the luminescence performance of CsPbCl3 from a first-principles investigation

“…All the obtained phases are with the space group of Pm3m [24,25,28,[34][35][36][37], and the obtained lattice constants are gathered in table 1. The calculated lattice constant of CsPbCl 3 is a = 5.716 Å, which is close to the experimental value (5.605 Å) [38] and theoretical value (5.717 Å) [39]. For x = 0.037, the obtained lattice constants are 5.688 Å (Mg doping) and 5.681 Å (Cu doping).…”

“…The electron effective masse of CsPbCl 3 is 0.430 m 0 (R → Γ) and 1.155 m 0 (R → X), and its hole effective masses are almost the same (0.326 m 0 , 0.325 m 0 ) in the two paths. These values are compared with that of previously reported theoretical values [39,52]. Compared with CsPbCl 3 , the hole effective masses of TM-doped CsPbCl 3 in the two paths show a reduction of 0.03-0.06 m 0 , and the electron effective masses decrease in the R → Γ path and unobviously change in the R → X path.…”

“…The calculation formula for the exciton binding energy using the semiclassical Wannier-Mott theory is as follows: 2. The obtained E b (238 meV in the R → X path) of CsPbCl 3 is larger than the other theoretical value (171 meV) [39]. As can be seen in table 2, the obvious increase of the exciton binding energy from pure CsPbCl 3 to TM-doped CsPbCl 3 in the R → Γ path is due to the smaller ε 10 for the TM-doped CsPbCl 3 , thus favoring higher emission energies.…”

“…When substituting TM for Pb, the ε 1 (ω) (figure 4(a)) and ε 2 (ω) (figure 4(b)) are smaller in comparison with that of CsPbCl 3, which lies in that the doped systems possess higher bandgaps as shown in figures 2(b)-(e). According to the obtained static dielectric constants (ε 10 ) from ε 1 (ω) at 0 eV (figure 4(a)), we find that the ε 10 of CsPbCl 3 is 3.80 compared with available reported values (3.88, 4.43) shown in table 2 [39,48], and the decreasing trends of ε 10 with the increase of TM doping content are consistent with trends of their bandgaps as described in energy band structure above. For an efficient luminescence material, a small static dielectric constant is vital for a high degree of charge transport, which can prevent a high level of charge defects and promote electron-hole radiative recombination.…”

Effect of metal (Cr, Sr, Ag, Cu) doping on the performance of lead-free RbSnI3 based perovskite solar cells: A theoretical approach

“…The dielectric function of pure RbSnI 3 has peaks at 2.92 and 3.69 eV for the real and imaginary components, respectively. The peaks of real dielectric function for Rb 0.875 Cr 0.125 SnI [54]. The analysis suggests that replacing the toxic Pb with Sn would not negatively impact the optical performance of the perovskite material.…”