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1.
J Phys Condens Matter ; 31(50): 505502, 2019 Aug 30.
Artigo em Inglês | MEDLINE | ID: mdl-31470438

RESUMO

A large ferroelectric (FE) polarization and low bandgap are essential to improving the bulk photovoltaic response which is the generation of photocurrent in the polar non-centrosymmetric materials such as FE perovskite oxides. Among various perovskite oxides, Potassium Niobate (KNbO3, KNO) is a promising FE material for bulk photovoltaic applications as its bandgap and polarization can be tuned effectively by strain, doping, or by applying an electric field. In this work, using the density functional theory calculations, we present an insight into the strain engineering of polarization, band structure, and optical properties of the cubic (C), tetragonal (T), and orthorhombic (O) structures of KNO. The tensile and compressive strain under the triaxial, biaxial, and uniaxial conditions are applied along the direction parallel and perpendicular to the polar axis of KNO structures. We find that the bandgap decreases along with a substantial increment of polarization on the application of tensile strain along the direction parallel to the polar axis. In T (O) phase at +2% strain, the polarization increases by 18 µC cm-2 (14 µC cm-2) in triaxial, 26 µC cm-2 (16 µC cm-2) in biaxial, and 29 µC cm-2 (29 µC cm-2) in uniaxial conditions with a considerable decreasing of bandgap with respect to zero strain condition. Therefore, wisely applying the tensile strain along the direction parallel to the polar axis, the photovoltaic efficiency of KNO can be improved.

2.
J Phys Condens Matter ; 31(39): 395802, 2019 Oct 02.
Artigo em Inglês | MEDLINE | ID: mdl-31195375

RESUMO

Spintronic functionality in ferromagnetic materials is a next-generation technique, to be used in data storage, high-frequency communications, and logic devices with minimum energy consumption. Ultra-low energy consumption in high-speed logic devices can be envisioned by inducing ferromagnetic behavior into room temperature multiferroic materials. However, there is a scarcity of room temperature multiferroic materials which have a definite spin degree of freedom. To fully exploit these technological challenges, we introduce the induced ferromagnetism in bismuth ferrite (BiFeO3, BFO) by doping transition metal (Cr, Ni, Co) elements. Our investigation initiates with the experimental study on chemically synthesized BiFe(1-x)M x O3 samples where x = 0.0625 (6.25%) and M = Cr, Ni and Co. Experimental findings are verified by theoretical simulation using density functional theory (DFT + U) and gauge including projector augmented wave (GIPAW) based calculation. All the experimental studies are done at room temperature while the theoretical verification using DFT is carried to understand the underlying mechanism behind the magnetic behavior of doped BiFeO3. It is done by optimizing the structural parameters comparable to the room temperature values. Microstructural and magnetic properties are studied using x-ray diffraction (XRD), transmission electron microscopy (TEM) and Vibrating sample magnetometer (VSM). All these experimental studies confirm the structural changes and induced ferromagnetism with doping. X-ray photoelectron spectroscopy (XPS) verified the reason behind this ferromagnetic property on the basis of oxygen vacancy content. Electron paramagnetic resonance (EPR) spectroscopy shows the tuning of Δg values due to enhanced magnetization. The density of states (DOS) calculations were performed on BFO (band-gap 1.89 eV) after structural optimization using DFT + U method, confirm our experimental findings. Magnetic moment values change drastically with doping elements (M), i.e. almost negligible for BFO (antiferromagnetic) to maximum (2.85 µ B/f.u.) for Ni-doped sample. We also compute the EPR g-tensor using GIPAW method to confirm the tuning of Δg values due to enhanced magnetization. These results can highlight the impact and importance of suitable transition element doping to induce the room temperature ferromagnetism in BiFeO3.

3.
Nanoscale ; 11(13): 6016-6022, 2019 Mar 28.
Artigo em Inglês | MEDLINE | ID: mdl-30869095

RESUMO

The 1T phase of tantalum disulfide (1T-TaS2) possesses a variety of charge-density-wave (CDW) orders, and as a result, it attracts an increasing amount of academic and technological interest. Researchers have devoted tremendous efforts towards understanding the impacts of doping, alloying, intercalation or other triggering agents on its charge density wave orders. In this work, we demonstrate that incorporating potassium chloride (KCl) during chemical vapor deposition (CVD) of TaS2 can control the phase (1T, 2H or metal nanowires) via the intercalation of potassium ions (K+) between TaS2 layers. Finally, we demonstrate that K+ not only impacts the structure during synthesis but also strongly impacts the CDW phase transition as a function of temperature, increasing the nearly commensurate (NCCDW) to commensurate (CCDW) transition to just below room temperature.

4.
Nat Mater ; 15(11): 1166-1171, 2016 11.
Artigo em Inglês | MEDLINE | ID: mdl-27571451

RESUMO

The spectrum of two-dimensional (2D) and layered materials 'beyond graphene' offers a remarkable platform to study new phenomena in condensed matter physics. Among these materials, layered hexagonal boron nitride (hBN), with its wide bandgap energy (∼5.0-6.0 eV), has clearly established that 2D nitrides are key to advancing 2D devices. A gap, however, remains between the theoretical prediction of 2D nitrides 'beyond hBN' and experimental realization of such structures. Here we demonstrate the synthesis of 2D gallium nitride (GaN) via a migration-enhanced encapsulated growth (MEEG) technique utilizing epitaxial graphene. We theoretically predict and experimentally validate that the atomic structure of 2D GaN grown via MEEG is notably different from reported theory. Moreover, we establish that graphene plays a critical role in stabilizing the direct-bandgap (nearly 5.0 eV), 2D buckled structure. Our results provide a foundation for discovery and stabilization of 2D nitrides that are difficult to prepare via traditional synthesis.

5.
Nat Commun ; 6: 7311, 2015 Jun 19.
Artigo em Inglês | MEDLINE | ID: mdl-26088295

RESUMO

Vertical integration of two-dimensional van der Waals materials is predicted to lead to novel electronic and optical properties not found in the constituent layers. Here, we present the direct synthesis of two unique, atomically thin, multi-junction heterostructures by combining graphene with the monolayer transition-metal dichalcogenides: molybdenum disulfide (MoS2), molybdenum diselenide (MoSe2) and tungsten diselenide (WSe2). The realization of MoS2-WSe2-graphene and WSe2-MoS2-graphene heterostructures leads to resonant tunnelling in an atomically thin stack with spectrally narrow, room temperature negative differential resistance characteristics.

6.
Nano Lett ; 14(12): 6936-41, 2014 Dec 10.
Artigo em Inglês | MEDLINE | ID: mdl-25383798

RESUMO

Heterogeneous engineering of two-dimensional layered materials, including metallic graphene and semiconducting transition metal dichalcogenides, presents an exciting opportunity to produce highly tunable electronic and optoelectronic systems. In order to engineer pristine layers and their interfaces, epitaxial growth of such heterostructures is required. We report the direct growth of crystalline, monolayer tungsten diselenide (WSe2) on epitaxial graphene (EG) grown from silicon carbide. Raman spectroscopy, photoluminescence, and scanning tunneling microscopy confirm high-quality WSe2 monolayers, whereas transmission electron microscopy shows an atomically sharp interface, and low energy electron diffraction confirms near perfect orientation between WSe2 and EG. Vertical transport measurements across the WSe2/EG heterostructure provides evidence that an additional barrier to carrier transport beyond the expected WSe2/EG band offset exists due to the interlayer gap, which is supported by theoretical local density of states (LDOS) calculations using self-consistent density functional theory (DFT) and nonequilibrium Green's function (NEGF).


Assuntos
Grafite/química , Membranas Artificiais , Nanopartículas Metálicas/química , Nanopartículas Metálicas/ultraestrutura , Selênio/química , Compostos de Tungstênio/química , Condutividade Elétrica , Teste de Materiais
7.
Nano Lett ; 14(11): 6115-20, 2014 Nov 12.
Artigo em Inglês | MEDLINE | ID: mdl-25268467

RESUMO

We locally investigate the electronic transport through individual tunnel junctions containing a 10 nm thin film of vanadium dioxide (VO2) across its thermally induced phase transition. The insulator-to-metal phase transition in the VO2 film collapses the Hubbard gap (experimentally determined to be 0.4 ± 0.07 V), leading to several orders of magnitude change in tunnel conductance. We quantitatively evaluate underlying transport mechanisms via theoretical quantum mechanical transport calculations which show excellent agreement with the experimental results.

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