02303nas a2200289   4500008004100000022001400041245010800055210006900163260000900232300001100241490000800252520135200260653002601612653002401638653001501662653001601677653002301693100002301716700002601739700002001765700002801785700002201813700002301835700000501858700002101863856012901884       2021                        eng d  a0169-433200aArchitecture of NaFe(MoO4)2 as a novel anode material for rechargeable lithium and sodium ion batteries0 aArchitecture of NaFeMoO42 as a novel anode material for recharge  cSEP   a1499030 v5593 a<p>In recent decades, particular focus has been given to enhance the capacity of LIBs and SIBs either by developing new materials or by modifying existing materials. Hence, we have demonstrated a new anode material i.e. sodium iron molybdate [NaFe(MoO4)2] for both LIBs and SIBs. NaFe(MoO4)2 has been successfully synthesized by solid-state combustion technique and tested as a promising new anode material for both LIBs and SIBs. A detailed analysis of the crystal structure has been performed using DFT calculations. NaFe(MoO4)2 crystallizes in the monoclinic phase with the space group C2/c (\#15). FESEM also shows highly crystalline monoclinic shaped crystals of micron size. When evaluated as an anode material for LIBs, NaFe(MoO4)2 electrode exhibited electrochemical capacity of 920 mAhg- 1 in the second cycle at the current density of 50 mAg-1. Though capacity decreases on further cycling, the coulombic efficiency was maintained at 99% for 50 cycles. Significantly, a high discharge capacity of 100 mAhg- 1 was maintained at a very high rate of 1 Ag-1. On the other hand, we have also tested NaFe(MoO4)2 for SIBs which shows excellent reversible specific capacity i.e. 100 mAhg- 1 at the current density of 100 mAg-1 even after 500 cycles. This novel system has shown good stability for LIBs and SIBs which is hitherto unattempted.</p>10aElectrochemical study10alithium-ion battery10aMorphology10aNaFe(MoO4)210aSodium-ion battery1 aTamboli, Asiya, M.1 aTamboli, Mohaseen, S.1 aPraveen, C., S.1 aDwivedi, Pravin, Kumari1 aKarbhal, Indrapal1 aGosavi, Suresh, W.1 a1 aKale, Bharat, B.  uhttps://library.ncl.res.in/content/architecture-nafemoo42-novel-anode-material-rechargeable-lithium-and-sodium-ion-batteries02027nas a2200241   4500008004100000022001400041245011500055210006900170260000800239300001600247490000700263520121100270100002301481700002601504700002801530700002001558700002201578700000501600700001701605700001701622700002101639856012501660       2021                        eng d  a0957-452200aEngineering microstructure of LiFe(MoO4)(2) as an advanced anode material for rechargeable lithium-ion battery0 aEngineering microstructure of LiFeMoO42 as an advanced anode mat  cOCT  a24273-242840 v323 aGraphite is considered as an ideal anode material for lithium-ion battery (LIB) due to its high stability, good conductivity and wide source of availability. However, the low energy density and theoretical capacity of graphite cannot meet the needs of high performance anode materials. To circumvent this issue, alternative materials have been sought for many years now. Herein, we report the synthesis of highly crystalline lithium iron molybdate LiFe(MoO4)(2) by combustion method and evaluated its performance as an anode material for lithium-ion batteries. Triclinic LiFe(MoO4)(2) crystals having particle size 2-5 mu m with good crystallinity were obtained. The material shows long cycle life and high rate performance than commercial graphite and exhibits first reversible discharge capacity of 931.6 mAh/g at a current density of 100 mA/g which is three times higher than commercial graphite. The high specific capacity together with the outstanding rate and cycle performance makes LiFe(MoO4)(2) a promising anode material for LIB. A detailed analysis on the crystal structure and electronic properties of LiFe(MoO4)(2) is presented based on DFT studies to complement the experimental observations.1 aTamboli, Asiya, M.1 aTamboli, Mohaseen, S.1 aDwivedi, Pravin, Kumari1 aPraveen, C., S.1 aKarbhal, Indrapal1 a1 aKim, Bomyung1 aPark, Chinho1 aKale, Bharat, B.  uhttps://library.ncl.res.in/content/engineering-microstructure-lifemoo42-advanced-anode-material-rechargeable-lithium-ion02099nas 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<p>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 (&gt;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.</p>
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