High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

Varley, Joel B.; Miglio, Anna; Ha, Viet-Anh; Setten, Michiel J. van; Rignanese, Gian‐Marco; Hautier, Geoffroy

doi:10.1021/acs.chemmater.6b04663

Cited by 134 publications

(121 citation statements)

References 47 publications

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“…The power factors (using a constant relaxation time) are relatively high within the class of isotropic band structures due to the parabolic band curves. The strongly curved valence bands in BP and GaP, as also discussed by Varley et al, 65 are multi-valley degenerate at G, resulting in a high p-PF ( Fig. 1(a)).…”

Section: Measurements Of Transport Propertiessupporting

confidence: 56%

Metal phosphides as potential thermoelectric materials

et al. 2017

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There still exists a crucial need for new thermoelectric materials to efficiently recover waste heat as electrical energy. Although metal phosphides are stable and can exhibit excellent electronic properties, they have traditionally been overlooked as thermoelectrics due to expectations of displaying high thermal conductivity. Based on high-throughput computational screening of the electronic properties of over 48 000 inorganic compounds, we find that several metal phosphides offer considerable promise as thermoelectric materials, with excellent potential electronic properties (e.g. due to multiple valley degeneracy). In addition to the electronic band structure, the phonon dispersion curves of various metal phosphides were computed indicating low-frequency acoustic modes that could lead to low thermal conductivity. Several metal phosphides exhibit promising thermoelectric properties. The computed electronic and thermal properties were compared to experiments to test the reliability of the calculations indicating that the predicted thermoelectric properties are semi-quantitative. As a complete experimental study of the thermoelectric properties in MPs, cubic-NiP 2 was synthesized and the low predicted lattice thermal conductivity (B1.2 W m À1 K À1 at 700 K) was confirmed. The computed Seebeck coefficient is in agreement with experiments over a range of temperatures and the phononic dispersion curve of c-NiP 2 is consistent with the experimental heat capacity. The predicted high thermoelectric performance in several metal phosphides and the low thermal conductivity measured in NiP 2 encourage further investigations of thermoelectric properties of metal phosphides.

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Section: Measurements Of Transport Propertiessupporting

confidence: 56%

Metal phosphides as potential thermoelectric materials

et al. 2017

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“…[76,77] Non-oxide wide-gap (direct and indirect) semiconductors with P, S, or N anions are attractive candidates for p-type materials discovery as their valence bands are more delocalized, leading to a lower hole effective mass. [59,78] This approach has been demonstrated experimentally with Cu-based p-type transparent chalcogenides (S, Se, Te) and oxychalcogenides, most notably CuAlS 2 , BaCu 2 S 2 , BaCu 2 (S, Se)F, and Cu-Zn-S, resolving one of the issues with the localized O 2p orbital and, upon optimization, reaching conductivities greater than 10 S cm −1 . [79][80][81][82] The Cu-Zn-S system (also notated Cu y S:Cu x Zn 1-x S) includes films grown at temperatures lower than 100°C by pulsed laser deposition (PLD) and chemical bath deposition (CBD), achieving p-type conductivities approaching those of the n-type TCOs ( Figure 1).…”

Section: P-type Transparent Conductorsmentioning

confidence: 93%

“…To circumvent this trade-off, a third design principle, proposed by Varley et al, among others, [78] is to explore systems with a low m h and a wide direct band gap. That is, materials with small indirect gaps could still be transparent in the visible so long as their direct gap is larger than 3.1 eV.…”

Section: Progress Reportmentioning

confidence: 99%

Transparent Electrodes for Efficient Optoelectronics

Morales‐Masis

Wolf

Woods‐Robinson

et al. 2017

Adv Elect Materials

364

288

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With the development of new generations of optoelectronic devices that combine high performance and novel functionalities (e.g., flexibility/bendability, adaptability, semi or full transparency), several classes of transparent electrodes have been developed in recent years. These range from optimized transparent conductive oxides (TCOs), which are historically the most commonly used transparent electrodes, to new electrodes made from nano‐ and 2D materials (e.g., metal nanowire networks and graphene), and to hybrid electrodes that integrate TCOs or dielectrics with nanowires, metal grids, or ultrathin metal films. Here, the most relevant transparent electrodes developed to date are introduced, their fundamental properties are described, and their materials are classified according to specific application requirements in high efficiency solar cells and flexible organic light‐emitting diodes (OLEDs). This information serves as a guideline for selecting and developing appropriate transparent electrodes according to intended application requirements and functionality.

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“…In the past few years, researchers have looked beyond oxide semiconductors in search of p‐type TCMs. Chalcogenide semiconductors with large bandgaps have become attractive as their valence bands are more delocalized in comparison with oxides, resulting in a lower hole effective mass . In this regard, ZnS, with a direct bandgap of ≈3.7 eV, has been explored and demonstrated as an excellent candidate for developing p‐type TCMs.…”

Section: Applicationsmentioning

confidence: 99%

Design Principles and Material Engineering of ZnS for Optoelectronic Devices and Catalysis

Liu

Chen

et al. 2018

Adv Funct Materials

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ZnS, as one of the first semiconductors discovered and a rising material star, has embraced exciting breakthroughs in the past few years. To shed light on the design principles and engineering techniques of ZnS for improved/novel optoelectronic properties, the fundamental mechanisms and commonly employed strategies are proposed in this review. Recent progress on modifications of ZnS allows it to be extensively and effectively used in versatile applications, including transparent conductors, UV photodetectors, luminescent devices, and catalysis, which are clearly and comprehensively summarized in this work. Novel functional devices springing up from the newly developed ZnS-based materials are highlighted as well. This review not only provides a scientific insight into the advances of ZnS-based materials, but also touches on the future opportunities in this inspiring field.The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/adfm.201802029. relatively high charge recombination rate and low charge transport process inhibit the optoelectronic properties of ZnS as a high-performance photodetector. As a window layer of optoelectronic devices, a lack of high electrical conductivity typically hinders the practical use of ZnS in solar cells, photodiodes, light-emitting devices, etc. As a photocatalyst, the transparency of ZnS becomes a drawback as it suffers from a poor utilization of sunlight.There is not a perfect material, but the potential of developing a material is beyond limitation. The past few years have witnessed extensive designing and engineering of ZnS to explore its potentials in specific applications. [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20] This review summarizes the recent breakthroughs on ZnS-based materials as excellent candidates in optoelectronic devices, photocatalysis, and other novel functional devices. More importantly, it sheds light on the design principles and fundamental mechanisms of the improved performance of ZnS through strategies such as developing novel nanostructures, bandgap engineering, alloying with other materials, etc. To the best of our knowledge, it is the first comprehensive review on the design principles and material engineering of ZnS for novel/improved properties and intended applications. Briefly, current literature on a variety of ZnS-based structures was first summarized, ranging from 0D to 2D nanostructures. Then, the representative applications of ZnS-based materials are described, which are mainly consisted of four parts, as shown in Figure 1: transparent conductors, UV photodetectors, luminescent devices, and catalysis. Each part contains the latest design strategies of ZnS for the intended applications, fabrication techniques, representative examples, and the state-of-the-art devices. Finally, it outlines the challenges and opportunities in each field. In particular, we provide our perspectives on the future research directions of ZnS in energy and environment.

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High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide

Cited by 134 publications

References 47 publications

Metal phosphides as potential thermoelectric materials

Metal phosphides as potential thermoelectric materials

Transparent Electrodes for Efficient Optoelectronics

Design Principles and Material Engineering of ZnS for Optoelectronic Devices and Catalysis

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