02277nas a2200217   4500008004100000022001400041245014600055210006900201260000900270300001200279490000800291520147800299653002201777653003001799653002301829653002501852100001801877700001501895700002201910856012701932       2018                        eng d  a0038-092X00aRevealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)0 aRevealing optoelectronic and transport properties of potential p  cMAR   a336-3430 v1623 a<p>Metal-halide perovskites are rapidly emerging crystalline materials that are reasonably preferred as leading aspirant for applications in optoelectronic and thermoelectric devices. In this paper, we have thoroughly reviewed and performed calculations to reveal optoelectronic and transport properties for a potential newcomer, Cs2PdX6 (X = Cl, Br) termed as Cesium Palladium Halides (CPH). Outcome of present computations are compared with available results and a reasonable agreement is recorded. Energy band gap computations performed reveal indirect band gap of 2.29 eV for Cs2PdC16, which substantially reduces to 1.22 eV when `Cl' is replaced by `Br'. Optical absorption spectra investigations performed here, in the energy range from 3 to 5 eV confirms effective utilization of these compounds in solar cells and other optoelectronic applications. In addition, the transport properties computations performed using semi-classical Boltzmann theory, shows constant pattern of thereto power near ambient temperature range (200-500 K), which admits possible utilization of these compounds as low temperature thermoelectric materials. Performed ZT calculations demonstrates reasonably good thermoelectric performance for both materials, as there exist minor variation (0.1) in the values over wide temperature ranges i.e. from 100 to 800 K. Further, detailed analysis of transport properties predicts p-type semiconducting nature of the present series of materials.</p>10aAb-initio studies10aDensity functional theory10aOptical properties10aTransport properties1 aBhamu, K., C.1 aSoni, Amit1 aSahariya, Jagrati  uhttps://library.ncl.res.in/content/revealing-optoelectronic-and-transport-properties-potential-perovskites-cs2pdx6-x-cl-br