Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

Allen, Jeremy P.; Scanlon, David O.; Watson, Graeme W.

doi:10.1103/physrevb.81.161103

Cited by 75 publications

(78 citation statements)

References 44 publications

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“…The HSE approach consistently produces structural and band gap data that are more accurate than standard density functional approaches, such as the local density approximation (LDA) or the generalized gradient approximation (GGA). [34][35][36][37][38][39] A cut-off value of 600 eV and a k-point mesh of 4 Â 4 Â 3, 8 Â 8 Â 6, 5 Â 5 Â 4, and 6 Â 6 Â 6, all centered on the C point, were found to be sufficient for Zn 3 P 2 , ZnO, CdS, and ZnSe, respectively. 40 All calculations were deemed to be converged when the forces on all atoms were less than 0.01 eV Å À1 .…”

Section: Theoretical Methodsmentioning

confidence: 94%

Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

Bosco

Scanlon

Watson

et al. 2013

Journal of Applied Physics

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The energy-band alignments for zb-ZnSe(001)/a-Zn 3 P 2 (001), w-CdS(0001)/a-Zn 3 P 2 (001), and w-ZnO(0001)/a-Zn 3 P 2 (001) heterojunctions have been determined using high-resolution x-ray photoelectron spectroscopy via the Kraut method. Ab initio hybrid density functional theory calculations of the valence-band density of states were used to determine the energy differences between the core level and valence-band maximum for each of the bulk materials. The ZnSe/Zn 3 P 2 heterojunction had a small conduction-band offset, DE C , of À0.03 6 0.11 eV, demonstrating a nearly ideal energy-band alignment for use in thin-film photovoltaic devices. The CdS/Zn 3 P 2 heterojunction was also type-II but had a larger conduction-band offset of DE C ¼ À0.76 6 0.10 eV. A type-III alignment was observed for the ZnO/Zn 3 P 2 heterojunction, with DE C ¼ À1.61 6 0.16 eV indicating the formation of a tunnel junction at the oxide-phosphide interface. The data also provide insight into the role of the II-VI/Zn 3 P 2 band alignment in the reported performance of Zn 3 P 2 heterojunction solar cells. V C 2013 AIP Publishing LLC. [http://dx

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Section: Theoretical Methodsmentioning

confidence: 94%

Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

Bosco

Scanlon

Watson

et al. 2013

Journal of Applied Physics

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“…[5,[7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] In this paper, we mainly focus on Mn-doping in bulk Ge by performing hybrid-density functional theory calculations. We will show that the HSE functional gives a satisfactory description of the structural, electronic and magnetic properties of Ge-based DMS, consistent with experimental data.…”

Section: Introductionmentioning

confidence: 99%

Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

Stroppa¹,

Kresse

Continenza

2011

Phys. Rev. B

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We perform a comparative ab-initio study of Mn-doped Germanium semiconductor using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, DFT+U and Heyd-ScuseriaErnzerhof hybrid functional (HSE). We show that the HSE functional is able to correctly account for the relevant ground state properties of the host matrix as well as of Mn-doped semiconductor. Although the DFT+U and the HSE description are very similar, some differences still remain. In particular, the half-metallicity is lost using DFT+U when a suitable U value, tuned to recover the photoemission spectra, is employed. For comparison, we also discuss the case of Mn in Silicon.

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“…[15][16][17] Here, the screened Heyd-ScuseriaErnzerhof (HSE) hybrid density functional is used, 18 as implemented in the VASP code. 19 The value of exact nonlocal exchange, a, was 32.5%, which yields a band gap of 841 meV for GaSb, in good agreement with the 0 K band gap of 812 meV extrapolated from low temperature experimental data.…”

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confidence: 99%

Growth and properties of GaSbBi alloys

Rajpalke

Linhart

Birkett

et al. 2013

Applied Physics Letters

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Molecular-beam epitaxy has been used to grow GaSb1−xBix alloys with x up to 0.05. The Bi content, lattice expansion, and film thickness were determined by Rutherford backscattering and x-ray diffraction, which also indicate high crystallinity and that >98% of the Bi atoms are substitutional. The observed Bi-induced lattice dilation is consistent with density functional theory calculations. Optical absorption measurements and valence band anticrossing modeling indicate that the room temperature band gap varies from 720 meV for GaSb to 540 meV for GaSb0.95Bi0.05, corresponding to a reduction of 36 meV/%Bi or 210 meV per 0.01 Å change in lattice constant.

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Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory

Cited by 75 publications

References 44 publications

Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

Energy-band alignment of II-VI/Zn3P2 heterojunctions from x-ray photoemission spectroscopy

Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

Growth and properties of GaSbBi alloys

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