Structural design principles for low hole effective mass s-orbital-based p-type oxides

Ha, Viet Anh; Ricci, Francesco; Rignanese, Gian‐Marco; Hautier, Geoffroy

doi:10.1039/c7tc00528h

Cited by 63 publications

(58 citation statements)

References 40 publications

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“…Figure 7a shows their results for the band gap and the effective mass, where good candidates lie in the lower right corner. The study clearly indicates the difficulty to find high-mobility p-type oxides due to the 42,99 Further computational exploration of the Sn 2+ and Pb 2+ chemistries was also performed by Singh et al focusing on alkali-earth and phosphates. [100][101][102] Bhatia et al 103 extended this HT screening to quaternary oxides.…”

Section: Ht Approachmentioning

confidence: 97%

Transparent conducting materials discovery using high-throughput computing

et al. 2019

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Transparent conducting materials (TCMs) are required in many applications from solar cells to transparent electronics. Developing high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type materials. Recently, high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials discovery. In this review, we discuss how this approach has been applied for identifying TCMs. We provide a brief overview of the different materials properties of importance for TCMs (e.g., dopability, effective mass, and transparency) and present the ab initio techniques available to assess them. We focus on the accuracy of the methodologies as well as their suitability for high-throughput computing. Finally, we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.

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Section: Ht Approachmentioning

confidence: 97%

Transparent conducting materials discovery using high-throughput computing

et al. 2019

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“…The latter could be promising for charge carrier transport states as in the case of Sn(II) oxide (SnO) that yields excellent p-type conductivity. 25,26 Importantly, Sn(SCN) 2 is soluble in common solvents such as alcohols, which could lead to better processing versatility when compared to the solvents required for processing CuSCN. Seitkhan et al exploited the processability of Sn(SCN) 2 by mixing it with an organic electron-transporting small molecule in an alcohol-based solution; the resulting OPVs employing the organic electron-transporting layer (ETL) doped with Sn(SCN) 2 showed significant improvement in the power conversion efficiency (PCE).…”

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confidence: 99%

Tin(II) thiocyanate Sn(SCN)2 as an ultrathin anode interlayer in organic photovoltaics

Chaopaknam

Wechwithayakhlung

Nakajima

et al. 2021

Applied Physics Letters

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We report the application of a coordination polymer semiconductor, tin(II) thiocyanate [Sn(SCN) 2 ] as an ultrathin anode interlayer in organic photovoltaics (OPVs). Sub-10 nm layers of Sn(SCN) 2 with high smoothness and excellent transparency having an optical band gap of 3.9 eV were deposited from an alcohol-based solution at room temperature without postdeposition annealing. Inserting Sn(SCN) 2 as an anode interlayer in polymer:fullerene OPVs 2 drastically reduces the recombination loss due to the exciton-blocking energy levels of Sn(SCN) 2 . At the optimum thickness of 7 nm, an average power conversion efficiency (PCE) of 7.6% and a maximum of 8.1% were obtained. The simple processability using common solvents gives Sn(SCN) 2 a distinct advantage over the more well-known copper(I) thiocyanate (CuSCN). The electronic and optical properties of Sn(SCN) 2 make it interesting for applications in large-area electronic devices.

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“…[29] The hole effective mass was subsequently obtained based on the VBM of the parabolic band structure as follows. [30][31][32]…”

Section: Resultsmentioning

confidence: 99%

Effect of Hole Effective Mass and Carrier Concentration on the Conductivity of a Transparent p‐Type LaCuOS Semiconductor with Good Transmittance in Both Visible and Mid‐Infrared Ranges

Gao

Tong

Yang

et al. 2021

Physica Rapid Research Ltrs

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Transparent semiconductors play an important role in the modern electronics industry, as advanced devices such as optical windows, photovoltaic cells, and flat panel displays require such components. [1][2][3] However, because of their poor photoelectric properties, p-type transparent conductive materials (TCMs) are not used widely in the modern electronics industry, which has limited the development of devices such as touch-sensitive transparent thin-film transistors. [4][5][6][7] Hence, novel transparent p-type semiconductors with good photoelectric performance are required, for the continued development of advanced devices.Potential p-type TCMs applicable to semiconductors have been studied since 1997, when Hosono et al. proposed "chemical modulation of the valence band" (CMVB). p-type CuAlO 2 with a delafossite structure was obtained with this technique, [8][9][10] subsequently enabling the discovery and study of the CuMO 2 (M ¼ B, Al, Cr, etc.) family of materials. [11][12][13][14][15][16] However, delafossite materials either have low carrier mobilities or low carrier concentrations because of their high-valence band maximum (VBM) tail states. Thus, to improve their photoelectric properties, chalcogens have been used as a partial replacement for oxygen in the delafossite structure, because of their easier hybridization with Cu's 3d orbital electrons. [17,18] LaCuOS, the first p-type oxychalcogenide material, was developed based on this principle, and more LnCuOCh materials (Ln ¼ La, Nd, Ce, etc. and Ch ¼ S, Se, and Te) have subsequently been studied. Generally, transparent p-type LnCuOCh semiconductors are prepared using magnetron sputtering, pulsed laser deposition, or solid-state reaction techniques. [19][20][21][22][23] However, as well as being costly and difficult

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Structural design principles for low hole effective mass s-orbital-based p-type oxides

Abstract: We demonstrate through first principles computations how the metal–oxygen–metal angle directly drives the hole effective mass (thus the carrier mobility) in p-type s-orbital-based oxides.

Cited by 63 publications

References 40 publications

Transparent conducting materials discovery using high-throughput computing

Transparent conducting materials discovery using high-throughput computing

Tin(II) thiocyanate Sn(SCN)2 as an ultrathin anode interlayer in organic photovoltaics

Effect of Hole Effective Mass and Carrier Concentration on the Conductivity of a Transparent p‐Type LaCuOS Semiconductor with Good Transmittance in Both Visible and Mid‐Infrared Ranges

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