01124nas a2200193 4500008004100000020002200041245008500063210006900148260011200217520036700329100002200696700001900718700001800737700001500755700001800770700001600788700001400804856011200818 2018 eng d a978-0-7354-1648-200aElectronic structure of Gd based transition metal antimonides GdTSb (T = Ni, Pt)0 aElectronic structure of Gd based transition metal antimonides Gd a2 Huntington Quadrangles, STE 1NO1, Melville, NY 11747-4501 USAbGovt Engn Coll Bikaner; DST; DAE BRNScNOV3 a

We report the electronic and magnetic properties of ternary GdNiSb and GdPtSb compounds with cubic MgAgAs type structure. The energy bands, density of states and atom specific magnetic moments of compounds have been computed using GGA+U approach. The calculations predict that GdNiSb is a small band gap semiconductor whereas GdPtSb is metallic in nature.

1 aSahariya, Jagrati1 aKumar, Pancham1 aBhamu, K., C.1 aSoni, Amit1 aShekhawat, MS1 aBhardwaj, S1 aSuthar, B uhttps://library.ncl.res.in/content/electronic-structure-gd-based-transition-metal-antimonides-gdtsb-t-ni-pt01588nas a2200145 4500008004100000245009600041210006900137260003200206520100800238100001501246700002201261700001801283700001701301856012401318 2018 eng d00aOpto-electronic analysis of Cs2PdCl2Br4 Perovskites compounds for photovoltaic applications0 aOptoelectronic analysis of Cs2PdCl2Br4 Perovskites compounds for aPhuket, ThailandbIEEEcOCT3 aIn this paper, electronic and optical properties of Cs2PdCl2Br4 perovskite compound are presented using full potential linearized augmented plane wave (FP-LAPW) method. All computations are performed using most accurate modified Becke Johnson (mBJ) potential within density functional theory. Energy band computations are performed over here to elaborate relationship between energy and wave vector (k). Pattern of occurrence observed for energy bands are analyzed in terms of plotted total and partial density of states. For investigating optical behavior of Cs2PdCl2Br4, we have computed dielectric tensor, absorption spectra, reflectivity and refraction spectra using mBJ potential. Different peaks recorded in the imaginary components of dielectric tensor are interpreted in terms of interband transitions for better understanding. Significant absorption intensity available in desired energy range and suitable band gap indicates effective utilization of this compound in photovoltaic applications.1 aSoni, Amit1 aSahariya, Jagrati1 aBhamu, K., C.1 aAhuja, Ushma uhttps://library.ncl.res.in/content/opto-electronic-analysis-cs2pdcl2br4-perovskites-compounds-photovoltaic-applications02277nas 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

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.

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

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.

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