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-br02295nas a2200217   4500008004100000022001400041245016500055210006900220260000800289300001100297490000800308520148300316653003001799653002501829653002301854653001601877100001501893700001801908700002201926856012901948       2020                        eng d  a0925-838800aInvestigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation0 aInvestigating effect of strain on electronic and optical propert  cMAR  a1527580 v8173 a<p>Despite serious problems associated with toxicity of lead, lead halide perovskite based solar cells have resulted with remarkable efficiency and hence gained much interest. To overcome this aspect, numerous solutions are attempted by researchers which include the development of new environmental friendly lead free double perovskite (DP) photovoltaic materials. Enlightening on the same line, we report first principle calculations on electronic and optical properties of Cs2AgInCl6 solar photovoltaic materials. Present opto-electronic computations for lead free DP compound, have been performed using the full potential linearized augmented plane wave method. In present investigations, we have adopted exchange and correlation potentials prescribed by Perdew et al. and the most accurate Tran-Blaha modified Becke-Johnson. Both exchange and correlation potential computations are performed with and without spin orbit coupling. Results obtained for electronic and optical properties are validated by systematic comparison with available experimental data. Reasonable reconciliation between investigated results and the available experimental data, endorse accuracy of present computations. To identify the effect of strain on energy gap and hence on the optical properties of Cs2AgInCl6 compound, computations of electronic and optical properties have also been performed under the different values of strain application. (C) 2019 Elsevier B.V. All rights reserved.</p>
10aDensity functional theory10aElectronic Structure10aOptical properties10asolar cells1 aSoni, Amit1 aBhamu, K., C.1 aSahariya, Jagrati  uhttps://library.ncl.res.in/content/investigating-effect-strain-electronic-and-optical-properties-lead-free-double-perovskite