Structural and optoelectronic properties of PbSxSe1−x, PbSxTe1−x and PbSexTe1−x via first-principles calculations

Bulk moduli of PbSxSe1−x, PbSxTe1−x and PbSexTe1−x from a thermodynamical model compared to generalized gradient approximation approach

“…Present study GGA [19] Experimental 5.939 [3,7] 5.940 [15] 52.9 [33] Table 3 Calculated lattice parameter  (Å) and bulk modulus B (GPa) from the present study…”

“…This concentration dependence of bulk moduli was shown [23] to be satisfactorily described by means of a thermodynamical model [24] for the formation and migration of the defects in solids [25] which has been successfully applied to a variety of solids including metals [26], alloys [27], fluorides [28], mixed alkali halides [29], semiconductors [30,31,32,33], actinide oxides particularly useful for nuclear fuel applications [34,35] as well as complex materials under uniaxial stress that emit electric signals before fracture [36], which explains the signals detected before major earthquakes [37,38]. It is therefore challenging to apply here this model to the case of the three alloys PbS x Se 1-x , PbS x Te 1-x and PbSe x Te 1-x and compare the results with those deduced from the density functional calculations by Naeemullah et al [19].…”

“…Naeemullah et al [19] More recently, however, a pioneering experimental study of the compressibility of Ir-Os alloys appeared by Yusenko et al [23]. After preparing several fcc-and hcp-structured Ir-Os alloys Yusenko et al studied these alloys up to P = 30GPa at room temperature by means of synchrotron-based X-ray powder diffraction in diamond anvil cells and found that their bulk moduli increase with increasing osmium content showing a deviation from linearity.…”

“…Very recently the structural, electronic and optical properties of PbS x Se 1-x , PbS x Te 1-x and PbSe x Te 1-x ternary alloys have been studied by Naeemullah et al [19] by using first-principle technique of full-potential linearized augmented plane-wave (FP-LAPW) method. In these density functional calculations, Naeemullah et al used the FP-LAPW method with Wu-Cohen generalized gradient approximation (GGA) [20] in order to solve Kohn-Sham equation [21].…”

Thickness effects on optical and photoelectric properties of PbSeTeO quaternary thin films prepared by magnetron sputtering

“…Kumar et al [13] characterized the optical and electrical properties of the PbSe 1-x Te x thin films, and found that the band gap and conductivity varied dramatically with the composition of the thin films. Naeemullah et al [14] studied the structural and optoelectronic properties of PbSe x Te 1-x via first principles calculations, and suggested that the maximum optical conductivity of these materials in the 2-4 eV range makes them usable as solar cells and various detectors. On the other hand, the maximum reflection of these materials is above 50 %, allowing high frequency radiation shielding application.…”