Search Results - "Dzade, Nelson Y"

First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber by Dzade, Nelson Y.

“…Cu 2 SrSnS 4 (CSTS) is a promising alternative candidate to Cu 2 ZnSnS 4 (CZTS) for single- or multi-junction photovoltaics (PVs) owing to its efficient…”
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First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications by Eya, Henry Igwebuike, Ntsoenzok, Esidor, Dzade, Nelson Y.

“…Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first–principles…”
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The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction by Wu, Longfei, Longo, Alessandro, Dzade, Nelson Y., Sharma, Akhil, Hendrix, Marco M. R. M., Bol, Ageeth A., Leeuw, Nora H., Hensen, Emiel J. M., Hofmann, Jan P.

“…Molybdenum disulfide (MoS2) and related transition metal chalcogenides can replace expensive precious metal catalysts such as Pt for the hydrogen evolution…”
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Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol–Gel Methods by Amakali, Theopolina, Daniel, Likius. S., Uahengo, Veikko, Dzade, Nelson Y., de Leeuw, Nora H.

“…Zinc oxide (ZnO) is a versatile and inexpensive semiconductor with a wide direct band gap that has applicability in several scientific and technological…”
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CO2 and H2O Coadsorption and Reaction on the Low-Index Surfaces of Tantalum Nitride: A First-Principles DFT-D3 Investigation by Nelson Y. Dzade

“…A comprehensive mechanistic insight into the photocatalytic reduction of CO2 by H2O is indispensable for the development of highly efficient and robust…”
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Ternary Cu2SnS3: Synthesis, Structure, Photoelectrochemical Activity, and Heterojunction Band Offset and Alignment by Jathar, Sagar B, Rondiya, Sachin R, Jadhav, Yogesh A, Nilegave, Dhanaraj S, Cross, Russell W, Barma, Sunil V, Nasane, Mamta P, Gaware, Shankar A, Bade, Bharat R, Jadkar, Sandesh R, Funde, Adinath M, Dzade, Nelson Y

“…Ternary Cu2SnS3 (CTS) is an attractive nontoxic and earth-abundant absorber material with suitable optoelectronic properties for cost-effective…”
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First-Principles Insights into the Interface Chemistry between 4‑Aminothiophenol and Zinc Phosphide (Zn3P2) Nanoparticles by Dzade, Nelson Y

“…Accurate prediction of the structures, stabilities, and electronic structures of hybrid inorganic/organic systems is an essential prerequisite for tuning their…”
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Implementing Dopant-Free Hole-Transporting Layers and Metal-Incorporated CsPbI2Br for Stable All-Inorganic Perovskite Solar Cells by Mali, Sawanta S, Patil, Jyoti V, Steele, Julian A, Rondiya, Sachin R, Dzade, Nelson Y, Hong, Chang Kook

“…Mixed-halide CsPbI2Br perovskite is promising for efficient and thermally stable all-inorganic solar cells; however, the use of conventional antisolvent…”
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Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study by Tafreshi, Saeedeh S., Roldan, Alberto, Dzade, Nelson Y., de Leeuw, Nora H.

“…We have investigated the adsorption of hydrazine (N2H4) on perfect and defect-containing copper (111) surfaces by first-principles calculations. The long-range…”
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The Transfer Hydrogenation of Cinnamaldehyde Using Homogeneous Cobalt(II) and Nickel(II) (E)-1-(Pyridin-2-yl)-N-(3-(triethoxysilyl)propyl)methanimine and the Complexes Anchored on Fe3O4 Support as Pre-Catalysts: An Experimental and In Silico Approach by Sejie, Fortunate P., Oyetunji, Olayinka A., Darkwa, James, Beas, Isaac N., Makhubela, Banothile C. E., Dzade, Nelson Y., de Leeuw, Nora H.

“…The imino pyridine Schiff base cobalt(II) and nickel(II) complexes (C1 and C2) and their functionalised γ-Fe3O4 counterparts (Fe3O4@C1 and Fe3O4@C2) were…”
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A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces by Nelson Y. Dzade, Alberto Roldan, Nora H. de Leeuw

“…The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic…”
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Electronic Structure and Surface Properties of Copper Thiocyanate: A Promising Hole Transport Material for Organic Photovoltaic Cells by Odeke, Bonaventure A, Chung, Gyang D, Fajemisin, Jesutofunmi A, Suraj, Kabir S, Tonui, Denis K, Tobi, Ayinla R, Bewaale, Thomas C, Ajibola, Jamiu A, Dzade, Nelson Y

“…Considering the significance of hexagonal copper thiocyanate (β-CuSCN) in several optoelectronic technologies and applications, it is essential to investigate…”
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Photocatalytic Degradation of Rhodamine B Dye and Hydrogen Evolution by Hydrothermally Synthesized NaBH4—Spiked ZnS Nanostructures by Amakali, Theopolina, Živković, Aleksandar, Warwick, Michael E. A., Jones, Daniel R., Dunnill, Charles W., Daniel, Likius S., Uahengo, Veikko, Mitchell, Claire E., Dzade, Nelson Y., de Leeuw, Nora H.

“…Metal sulphides, including zinc sulphide (ZnS), are semiconductor photocatalysts that have been investigated for the photocatalytic degradation of organic…”
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Lead-Free Cs2AgBiCl6 Double Perovskite: Experimental and Theoretical Insights into the Self-Trapping for Optoelectronic Applications by Rahane, Swati N., Rahane, Ganesh K., Mandal, Animesh, Jadhav, Yogesh, Godha, Akshat, Rokade, Avinash, Shah, Shruti, Hase, Yogesh, Waghmare, Ashish, Saykar, Nilesh G., Roy, Anurag, Salgaonkar, Kranti N., Dubal, Deepak, Makineni, Surendra K., Dzade, Nelson Y., Jadkar, Sandesh R., Rondiya, Sachin R.

“…Lead-free double perovskites (DPs) will emerge as viable and environmentally safe substitutes for Pb-halide perovskites, demonstrating stability and…”
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ZnO/CuSCN Nano-Heterostructure as a Highly Efficient Field Emitter: a Combined Experimental and Theoretical Investigation by Baviskar, Prashant K, Rondiya, Sachin R, Patil, Girish P, Sankapal, Babasaheb R, Pathan, Habib M, Chavan, Padmakar G, Dzade, Nelson Y

“…We report the synthesis of two-dimensional porous ZnO nanosheets, CuSCN nanocoins, and ZnO/CuSCN nano-heterostructure thin films grown on fluorine-doped tin…”
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Experimental and Theoretical Investigation of the Structural and Opto‐electronic Properties of Fe‐Doped Lead‐Free Cs2AgBiCl6 Double Perovskite by Thawarkar, Sachin, Rondiya, Sachin R., Dzade, Nelson Y., Khupse, Nageshwar, Jadkar, Sandesh

“…Lead‐free double perovskites have emerged as stable and non‐toxic alternatives to Pb‐halide perovskites. Herein, the synthesis of Fe‐doped Cs2AgBiCl6 lead‐free…”
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Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study by Dzade, Nelson Y, Roldan, Alberto, de Leeuw, Nora H

“…Reactive mineral–water interfaces exert control on the bioavailability of contaminant arsenic species in natural aqueous systems. However, the ability to…”
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Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study by Dzade, Nelson Y, de Leeuw, Nora H

“…Layered transition-metal chalcogenides have emerged as a fascinating new class of materials for catalysis. Here, we present periodic density functional theory…”
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DFT + U Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U3Si2{001}, {110}, and {111} Surfaces by Jossou, Ericmoore, Malakkal, Linu, Dzade, Nelson Y, Claisse, Antoine, Szpunar, Barbara, Szpunar, Jerzy

“…The interfacial interaction of U3Si2 with water leads to corrosion of nuclear fuels, which affects various processes in the nuclear fuel cycle. However, the…”
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DFT and experimental investigations on the photocatalytic activities of NiO nanobelts for removal of organic pollutants by Kitchamsetti, Narasimharao, Ramteke, Mrunmay S., Rondiya, Sachin R., Mulani, Sameena R., Patil, Madhuri S., Cross, Russell W., Dzade, Nelson Y., Devan, Rupesh S.

“…NiO nanobelts synthesized using the hydrothermal method are explored for photocatalytic degradation of organic pollutants like RhB, MO, MB, and CV. The XPS…”
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