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Band offset

About: Band offset is a research topic. Over the lifetime, 2446 publications have been published within this topic receiving 53450 citations.


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Journal ArticleDOI
TL;DR: In this paper, a double line of carbon atoms was added at the interface of a single layer of boronitrene to introduce a line of dipoles at the interfaces.
Abstract: Using density functional methods within the generalized gradient approximation implemented in the Quantum Espresso codes, we modify the band offset in a single layer of boronitrene by substituting a double line of carbon atoms. This effectively introduces a line of dipoles at the interface. We considered various junctions of this system within the zigzag and armchair orientations. Our results show that the ``zigzag-short'' structure is energetically most stable, with a formation energy of 0.502 eV and with a band offset of 1.51 eV. The ``zigzag-long'' structure has a band offset of 1.99 eV. The armchair structures are nonpolar, while the zigzag-single structures show a charge accumulation for the C-substituted B and charge depletion for the C-substituted N at the junction. Consequently there is no shifting of the bands.

19 citations

Journal ArticleDOI
TL;DR: In this paper, the authors proposed the vdW g-ZnO/2H-TiS2 heterostructure for potential optoelectronic devices adjustable by the electric field and strain.

19 citations

Journal ArticleDOI
TL;DR: In this paper, the authors synthesized ZnSe-GaAs(100) heterostructures by molecular beam epitaxy and characterized in situ the band offsets by means of X-ray photoemission spectroscopy.

19 citations

Journal ArticleDOI
TL;DR: The calculated band offset shows a staggered band line-up, with the heterojunction forming a one-dimensional array of quantum dots, and two different types of junction occur, and net charges of opposite signs appear in each of them.
Abstract: The energetic, electronic and structural properties of a heterojunction formed by BN and AlN (10,0) nanotubes have been studied using first principles density functional theory. The differences between the AlN and BN nanotubes lead to structural rearrangements mainly at the junction layers. Two different types of junction occur, and net charges of opposite signs appear in each of them, with a resulting electric dipole along the heterojunction axis. The calculated band offset shows a staggered band line-up, with the heterojunction forming a one-dimensional array of quantum dots.

18 citations

Journal ArticleDOI
TL;DR: In this article, the authors investigated the band alignment between the most common CIGSSe-based absorber compounds and In2S3 and found that Ga-based absorbbers form a destructive cliff-like conduction-band offset (CBO) with both pure and chemically modified buffer systems.
Abstract: Motivated by environmental reasons, In2S3 is a promising candidate for a Cd-free buffer layer in Cu(In, Ga)(S, Se)(2) (CIGSSe)-based thin-film solar cells. For an impactful optimization of the In-2 S-3 alternative buffer layer, however, a comprehensive knowledge of its electronic properties across the absorber-buffer interface is of foremost importance. In this respect, finding a favorable band offset between the absorber and the buffer layers can effectively reduce the carrier recombination at the interface and improve open-circuit voltage and fill factor, leading to higher conversion efficiencies. In this study, we investigate the band alignment between the most common CIGSSe-based absorber compounds and In2S3. Furthermore, we consider two chemically modified indium sulfide layers, NaIn(5)S(8 )and CuIn5S8, and we discuss how the formation of these secondary phases influences band discontinuity across the interface. Our analysis is based on density functional theory calculations using hybrid functionals. The results suggest that Ga-based absorbers form a destructive clifflike conduction-band offset (CBO) with both pure and chemically modified buffer systems. For In-based absorbers, however, if the absorber layer is Cu-poor at the surface, a modest favorable spikelike CBO arises with NaIn5S8 and CuIn5S8.

18 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
202336
202267
202178
202085
201980
201882