@article {44172,
	title = {Nitrogen-doped graphene with a three-dimensional architecture assisted by carbon nitride tetrapods as an efficient metal-free electrocatalyst for hydrogen evolution},
	journal = {Chemelectrochem},
	volume = {4},
	year = {2017},
	month = {OCT},
	pages = {2643-2652},
	type = {Article},
	abstract = {Current polymer membrane-based electrolyzers use Pt as a cathode catalyst for efficient reduction of water. The high cost of Pt-based catalysts forces researchers to develop alternative electrocatalysts. Here, a simple strategy has been proposed to synthesize a metal-free electrocatalyst for the hydrogen evolution reaction (HER) by high-temperature annealing of graphene oxide-coated melamine foam. The prepared catalyst possesses both structural and functional advantages with its three-dimensional (3D) interconnected arms of carbon nitride (CNx) backbone wrapped with nitrogen-doped graphene (N-RGO) sheets (CNx@N-RGO). CNx@N-RGO faces only a 193 mV overpotential to achieve a current density of 10mAcm(-2), which is far superior to the previously reported Pt-free systems. Along with the high exchange current density 34.7 x 10(-6)A cm(-2) and low Tafel slope of 54 mV dec(-1), CNx@N-RGO follows a Volmer-Heyrovsky mechanism for the HER. DFT calculations show that the synergy between CNx and N-RGO facilitates good electrical coupling between the two moieties and provides optimal binding to H+ ions on the catalyst that, in turn, results in efficient reduction of hydrogen ions.},
	keywords = {carbon nitride, Density functional theory, electrocatalyst, hydrogen evolution reaction, nitrogen doped graphene},
	issn = {2196-0216},
	doi = {10.1002/celc.201700479},
	author = {Gangadharan, Pranav K. and Unni, SreeKuttan M. and Kumar, Nandha and Ghosh, Prasenjit and Kurungot, Sreekumar}
}
@article {47072,
	title = {Improving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight},
	journal = {RSC Advances},
	volume = {11},
	year = {2021},
	month = {FEB },
	pages = {5521-5528},
	type = {Article},
	abstract = {<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>
},
	doi = {10.1039/d0ra01840f},
	author = {Bhamu, K. C. and Haque, Enamul and Praveen, C. S. and Kumar, Nandha and Yumnam, G. and Hossain, Md. Anwar and Sharma, Gautam}
}
