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Identification and design principles of low hole effective mass p-type transparent conducting oxides.

Hautier G, Miglio A, Ceder G, Rignanese GM, Gonze X - Nat Commun (2013)

Bottom Line: The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells.Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps.In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.

View Article: PubMed Central - PubMed

Affiliation: Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium. geoffroy.hautier@uclouvain.be

ABSTRACT
The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type transparent conducting oxides are present in many devices, their p-type counterparts are not largely commercialized, as they exhibit much lower carrier mobilities due to the large hole effective masses of most oxides. Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.

No MeSH data available.


Related in: MedlinePlus

Projected band structures for low hole effective mass oxides.The panels refer to K2Sn2O3 rhombohedral (a), Tl4V2O7 (b), PbTiO3 tetragonal (c), Hg2SO4 (d), B6O (e), ZrOS (f), Ca4P2O (g), Sb4Cl2O5 (h). The band structures are computed by GGA with a rigid shift of the conduction band (scissor operator) to fit the band gap to the GW value. The colour indicates the character of the bands by projections of the wave function on the different sites. Each element in the ternary compound has one of the red, green or blue colour associated with it and the resulting colour is obtained by mixing them in proportion equivalent to the projections. The red colour is always associated with oxygen. Equivalent Figures without colour scheme but with markers are available in Supplementary Figs S24–S31.
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f4: Projected band structures for low hole effective mass oxides.The panels refer to K2Sn2O3 rhombohedral (a), Tl4V2O7 (b), PbTiO3 tetragonal (c), Hg2SO4 (d), B6O (e), ZrOS (f), Ca4P2O (g), Sb4Cl2O5 (h). The band structures are computed by GGA with a rigid shift of the conduction band (scissor operator) to fit the band gap to the GW value. The colour indicates the character of the bands by projections of the wave function on the different sites. Each element in the ternary compound has one of the red, green or blue colour associated with it and the resulting colour is obtained by mixing them in proportion equivalent to the projections. The red colour is always associated with oxygen. Equivalent Figures without colour scheme but with markers are available in Supplementary Figs S24–S31.

Mentions: Our approach has led to the identification of several new p-type TCO candidates but the results can also be analysed to understand the inherent chemical principles leading to low hole effective masses. Figure 4 shows the band structure of one representative of each of the chemistries identified (K2Sn2O3, Ca4P2O, Tl4V2O7, PbTiO3, ZrOS, B6O and Sb4Cl2O5). The colour scheme indicates the nature of the band obtained by projecting the wave functions on the different elements. For the ternary compounds, one of the red, green or blue colours is associated with the different elements and the resulting colour is obtained by mixing those primary colours proportionally to the projections. The red colour is always associated with oxygen. For the only binary B6O, red is used for oxygen and blue for boron. All compounds have dispersive valence bands, with a high curvature near the valence band maximum, indicative of a low hole effective mass. For all of them, the oxygen character of the valence band is mild, in agreement with the localized nature of oxygen 2p orbitals. Whereas our candidates cover different chemistries, the low-effective-mass valence bands can be explained by two main mechanisms that are both related to a chemical way of producing valence bands with low oxygen character.


Identification and design principles of low hole effective mass p-type transparent conducting oxides.

Hautier G, Miglio A, Ceder G, Rignanese GM, Gonze X - Nat Commun (2013)

Projected band structures for low hole effective mass oxides.The panels refer to K2Sn2O3 rhombohedral (a), Tl4V2O7 (b), PbTiO3 tetragonal (c), Hg2SO4 (d), B6O (e), ZrOS (f), Ca4P2O (g), Sb4Cl2O5 (h). The band structures are computed by GGA with a rigid shift of the conduction band (scissor operator) to fit the band gap to the GW value. The colour indicates the character of the bands by projections of the wave function on the different sites. Each element in the ternary compound has one of the red, green or blue colour associated with it and the resulting colour is obtained by mixing them in proportion equivalent to the projections. The red colour is always associated with oxygen. Equivalent Figures without colour scheme but with markers are available in Supplementary Figs S24–S31.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3753546&req=5

f4: Projected band structures for low hole effective mass oxides.The panels refer to K2Sn2O3 rhombohedral (a), Tl4V2O7 (b), PbTiO3 tetragonal (c), Hg2SO4 (d), B6O (e), ZrOS (f), Ca4P2O (g), Sb4Cl2O5 (h). The band structures are computed by GGA with a rigid shift of the conduction band (scissor operator) to fit the band gap to the GW value. The colour indicates the character of the bands by projections of the wave function on the different sites. Each element in the ternary compound has one of the red, green or blue colour associated with it and the resulting colour is obtained by mixing them in proportion equivalent to the projections. The red colour is always associated with oxygen. Equivalent Figures without colour scheme but with markers are available in Supplementary Figs S24–S31.
Mentions: Our approach has led to the identification of several new p-type TCO candidates but the results can also be analysed to understand the inherent chemical principles leading to low hole effective masses. Figure 4 shows the band structure of one representative of each of the chemistries identified (K2Sn2O3, Ca4P2O, Tl4V2O7, PbTiO3, ZrOS, B6O and Sb4Cl2O5). The colour scheme indicates the nature of the band obtained by projecting the wave functions on the different elements. For the ternary compounds, one of the red, green or blue colours is associated with the different elements and the resulting colour is obtained by mixing those primary colours proportionally to the projections. The red colour is always associated with oxygen. For the only binary B6O, red is used for oxygen and blue for boron. All compounds have dispersive valence bands, with a high curvature near the valence band maximum, indicative of a low hole effective mass. For all of them, the oxygen character of the valence band is mild, in agreement with the localized nature of oxygen 2p orbitals. Whereas our candidates cover different chemistries, the low-effective-mass valence bands can be explained by two main mechanisms that are both related to a chemical way of producing valence bands with low oxygen character.

Bottom Line: The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells.Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps.In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.

View Article: PubMed Central - PubMed

Affiliation: Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01, Louvain-la-Neuve 1348, Belgium. geoffroy.hautier@uclouvain.be

ABSTRACT
The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type transparent conducting oxides are present in many devices, their p-type counterparts are not largely commercialized, as they exhibit much lower carrier mobilities due to the large hole effective masses of most oxides. Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.

No MeSH data available.


Related in: MedlinePlus