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-applications01309nas a2200133 4500008004100000245010000041210006900141260000800210520078100218100001700999700001301016700001801029856012801047 2018 eng d00aOpto-electronic analysis of promising photovoltaic Cs2PdCl4Br2: An upcoming perovskite material0 aOptoelectronic analysis of promising photovoltaic Cs2PdCl4Br2 An cSEP3 a

he metal halide perovskites are attracting much attention due to their potential applications in optoelectronic devices. Herein, we review and calculate a new avenue for Cs 2 PdCl 4 Br 2 perovskites by computing its electronic and optical properties to show its candidature in optoelectronics. For the computation of electronic and optical properties, we have used modified Becke Johnson approximation available in Wien2k code, based on full potential linearised augmented plane wave method. Investigated electronic and optical properties show that Cs 2 PdCl 4 Br 2 has the indirect band gap of 1.70 eV. The significant intense peaks in absorption spectra between energy range 2-3 eV reveals the utility of this compound in solar cells and other optoelectronic devices.

1 aSahariya, J.1 aSoni, A.1 aBhamu, K., C. uhttps://library.ncl.res.in/content/opto-electronic-analysis-promising-photovoltaic-cs2pdcl4br2-upcoming-perovskite-material02277nas 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-br01696nas a2200277 4500008004100000245010700041210006900148260000800217300001200225490000600237520083100243100001601074700001801090700001501108700001701123700002001140700001401160700001401174700001701188700001601205700001701221700001901238700001701257700001701274856012701291 2018 eng d00aSpatial-temporal spectroscopy characterizations and electronic structure of methylammonium perovskites0 aSpatialtemporal spectroscopy characterizations and electronic st cSEP a961-9690 v83 a

Using time-resolved laser-scanning confocal microscopy and ultrafast optical pump/THz probe spectroscopy, we measure photoluminescence (PL) and THz-conductivity in perovskite micro-crystals and films. PL quenching and lifetime variations occur from local heterogeneity. Ultrafast THz-spectra measure sharp quantum transitions from excitonic Rydberg states, providing weakly bound excitons with a binding energy of similar to 13.5 meV at low temperatures. Ab-initio electronic structure calculations give a direct band gap of 1.64 eV, a dielectric constant of similar to 18, heavy electrons, and light holes, resulting in weakly bound excitons, consistent with the binding energies from the experiment. The complementary spectroscopy and simulations reveal fundamental insights into perovskite light-matter interactions.

1 aLiu, Zhaoyu1 aBhamu, K., C.1 aLuo, Liang1 aShah, Satvik1 aPark, Joong-Mok1 aCheng, Di1 aLong, Men1 aBiswas, Rana1 aFungara, F.1 aShiner, Ruth1 aShiner, Joseph1 aVela, Javier1 aWang, Jigang uhttps://library.ncl.res.in/content/spatial-temporal-spectroscopy-characterizations-and-electronic-structure-methylammonium01830nas a2200133 4500008004100000022001300041245007500054210006900129260000800198490000900206520135600215100001801571856010701589 2018 eng d a0094243X00aTemperature and pressure dependent thermodynamic behavior of 2H-CuInO20 aTemperature and pressure dependent thermodynamic behavior of 2HC cMAY0 v19533 aDensity functional theory and quasi-harmonic Debye model has been used to study the thermodynamic properties of 2H-CuInO2. At the optimized structural parameters, pressure (0 to 80 GPa) dependent variation in the various thermodynamic properties, i.e. unit cell volume (V), bulk modulus (B), specific heat (Cv), Debye temperature (ӨD), Grǘneisen parameter (γ) and thermal expansion coefficient (α) are calculated for various temperature values. The results predict that the pressure has significant effect on unit cell volume and bulk modulus while the temperature shows negligible effect on both parameters. With increasing temperature thermal expansion coefficient increase while with increasing pressure it decreases. The specific heat remains close to zero for ambient pressure and temperature values and it increases with increasing temperature. It is observed that the pressure has high impact on Debye temperature and Grǘneisen parameter instead of temperature. Debye temperature and Grǘneisen parameter both remains almost constant for the temperature range (0-300K) while Grǘneisen parameter decrease with increasing pressure at constant temperature and Debye temperature increases rapidly with increasing pressure. An increase in Debye temperature with respect to pressure shows that the thermal vibration frequency changes rapidly.1 aBhamu, K., C. uhttps://library.ncl.res.in/content/temperature-and-pressure-dependent-thermodynamic-behavior-2h-cuino202295nas 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-perovskite00748nas a2200193 4500008004100000022001400041245017400055210006900229260000800298300001100306490000800317100001600325700001500341700001800356700001500374700001800389700001600407856013100423 2021 eng d a0022-369700aDensity functional theory-based study of the magnetic and optical properties of PbMO3 (M = Cr, Fe) using the modified BeckeJohnson mBJ functional (vol 128, pg 275, 2019)0 aDensity functional theorybased study of the magnetic and optical cNOV a1102250 v1581 aMahmood, Q.1 aHassan, M.1 aBhamu, K., C.1 aYaseen, M.1 aRamay, S., M.1 aMahmood, A. uhttps://library.ncl.res.in/content/density-functional-theory-based-study-magnetic-and-optical-properties-pbmo3-m-cr-fe-using-001866nas a2200217 4500008004100000022001400041245015400055210006900209260000900278300000900287490000700296520107200303100002101375700001801396700002001414700001201434700002001446700002801466700002301494856013101517 2021 eng d a2045-232200aElectronic and optical properties of vacancy ordered double perovskites A(2)BX(6) (A=Rb, Cs; B=Sn, Pd, Pt; and X=Cl, Br, I): a first principles study0 aElectronic and optical properties of vacancy ordered double pero cMAR  a69650 v113 a

The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A(2)BX(6) (A=Rb, Cs; B=Sn, Pd, Pt; X=Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

1 aFaizan, Muhammad1 aBhamu, K., C.1 aMurtaza, Ghulam1 aHe, Xin1 aKulhari, Neeraj1 aAL-Anazy, Murefah, Mana1 aKhan, Shah, Haidar uhttps://library.ncl.res.in/content/electronic-and-optical-properties-vacancy-ordered-double-perovskites-a2bx6-arb-cs-bsn-pd-pt02099nas a2200205 4500008004100000245011800041210006900159260000900228300001400237490000700251520137300258100001801631700001801649700002001667700001801687700001501705700002401720700001901744856013001763 2021 eng d00aImproving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight0 aImproving the optical and thermoelectric properties of Cs2InAgCl cFEB  a5521-55280 v113 a

The next-generation indium-based lead-free halide material Cs2InAgCl6 is promising for photovoltaic applications due to its good air stability and non-toxic behavior. However, its wide bandgap (>3 eV) is not suitable for the solar spectrum and hence reduces its photoelectronic efficiency for device applications. Here we report a significant bandgap reduction from 2.85 eV to 0.65 eV via substitutional doping and its effects on the optoelectronic and opto-thermoelectric properties from a first-principles study. The results predict that Sn/Pb and Ga and Cu co-doping will enhance the density of states significantly near the valence band maximum (VBM) and thus reduce the bandgap via shifting the VBM upward, while alkali metals (K/Rb) slightly increase the bandgap. A strong absorption peak near the Shockley-Queisser limit is observed in the co-doped case, while in the Sn/Pb-doped case, we notice a peak in the middle of the visible region of the solar spectrum. The nature of the bandgap is indirect with Cu-Ga/Pb/Sn doping, and a significant reduction in the bandgap, from 2.85 eV to 0.65 eV, is observed in the case of Ga-Cu co-doping. We observe a significant increase in the power factor (PF) (2.03 mW m(-1) K-2) for the n-type carrier after Pb-doping, which is similar to 3.5 times higher than in the pristine case (0.6 mW m (-1) K-2) at 500 K.

1 aBhamu, K., C.1 aHaque, Enamul1 aPraveen, C., S.1 aKumar, Nandha1 aYumnam, G.1 aHossain, Md., Anwar1 aSharma, Gautam uhttps://library.ncl.res.in/content/improving-optical-and-thermoelectric-properties-cs2inagcl6-heavy-substitutional-doping-dft