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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

Effective mass distribution for electrons and holes in oxides.The histogram shows the maximum line effective mass for holes (valence band) in red and electrons (conduction band) in blue in our set of binary and ternary oxides. The effective mass bin size is 0.2 and the figure focuses on the region of low effective mass (lower than 5).
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f1: Effective mass distribution for electrons and holes in oxides.The histogram shows the maximum line effective mass for holes (valence band) in red and electrons (conduction band) in blue in our set of binary and ternary oxides. The effective mass bin size is 0.2 and the figure focuses on the region of low effective mass (lower than 5).

Mentions: Our database contains density functional theory (DFT) band structures for 3,052 oxides. All the oxides are existing minerals, or already synthesized materials, whose experimentally measured crystalline structure has been taken from the Inorganic Crystal Structure Database (ICSD) ( http://www.fiz-karlsruhe.de/icsd.html). We have taken their first principles relaxed crystalline structure as available in the Materials Project Database ( http://www.materialsproject.org)22 and computed their electronic structure (band gaps and effective masses) using state-of-the-art methodologies, as described in the Methods section. Figure 1 shows the histogram of hole (in red) and electron (in blue) effective masses. The difference in distribution between hole and electron effective masses is striking, emphasizing that finding high-mobility p-type oxides is indeed significantly more challenging than finding n-types. The chemical reasons for such a difference comes from the very different character of the valence and conduction bands in oxides. The valence bands tend to be of localized oxygen p character (leading to large effective masses) whereas the conduction bands are cationic and more often dispersive (leading to low effective masses)2324.


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)

Effective mass distribution for electrons and holes in oxides.The histogram shows the maximum line effective mass for holes (valence band) in red and electrons (conduction band) in blue in our set of binary and ternary oxides. The effective mass bin size is 0.2 and the figure focuses on the region of low effective mass (lower than 5).
© Copyright Policy - open-access
Related In: Results  -  Collection

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

f1: Effective mass distribution for electrons and holes in oxides.The histogram shows the maximum line effective mass for holes (valence band) in red and electrons (conduction band) in blue in our set of binary and ternary oxides. The effective mass bin size is 0.2 and the figure focuses on the region of low effective mass (lower than 5).
Mentions: Our database contains density functional theory (DFT) band structures for 3,052 oxides. All the oxides are existing minerals, or already synthesized materials, whose experimentally measured crystalline structure has been taken from the Inorganic Crystal Structure Database (ICSD) ( http://www.fiz-karlsruhe.de/icsd.html). We have taken their first principles relaxed crystalline structure as available in the Materials Project Database ( http://www.materialsproject.org)22 and computed their electronic structure (band gaps and effective masses) using state-of-the-art methodologies, as described in the Methods section. Figure 1 shows the histogram of hole (in red) and electron (in blue) effective masses. The difference in distribution between hole and electron effective masses is striking, emphasizing that finding high-mobility p-type oxides is indeed significantly more challenging than finding n-types. The chemical reasons for such a difference comes from the very different character of the valence and conduction bands in oxides. The valence bands tend to be of localized oxygen p character (leading to large effective masses) whereas the conduction bands are cationic and more often dispersive (leading to low effective masses)2324.

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