An ab initio electronic transport database for inorganic materials

Ricci, Francesco; Chen, Wei; Aydemir, Umut; Snyder, G. Jeffrey; Rignanese, Gian‐Marco; Jain, Anubhav; Hautier, Geoffroy

doi:10.1038/sdata.2017.85

Cited by 183 publications

(195 citation statements)

References 75 publications

(85 reference statements)

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“…The vacant center of the cubic unit cell creates a "channel" along the (100) crystallographic plane, opening a pathway for ionic conductivity. 290 Considering the scope of this review, we focus on the wide-gap sulvanites Cu 3 TaS 13 Synthesized pellets confirm p-type conductivity according to Seebeck measurements, but has only been reported at ~3x10 -3 S cm -1 . 291 Cu 3 NbS 4 has a computed indirect gap of 1.82 eV and direct gap of 2.3 eV, with a reported experimental optical gap of ~2.6 eV.…”

Section: Cu 3 Mch 4 Sulvanite and Sulvanite-like Materialsmentioning

confidence: 99%

Wide Band Gap Chalcogenide Semiconductors

et al. 2020

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Wide band gap semiconductors are essential for today's electronic devices and energy applications due to their high optical transparency, as well as controllable carrier concentration and electrical conductivity. There are many categories of materials that can be defined as wide band gap semiconductors. The most intensively investigated are transparent conductive oxides (TCOs) such as tin-doped indium oxide (ITO) and amorphous In-Ga-Zn-O (IGZO) used in displays, carbides (e.g. SiC) and nitrides (e.g. GaN) used in power electronics, as well as emerging halides (e.g. g-CuI) and 2D electronic materials (e.g. graphene) used in various optoelectronic devices. Compared to these prominent materials families, chalcogen-based (Ch = S, Se, Te) wide band gap semiconductors are less heavily investigated but stand out due to their propensity for ptype doping, high mobilities, high valence band positions (i.e. low ionization potentials), and broad applications in electronic devices such as CdTe solar cells. This manuscript provides a review of wide band gap chalcogenide semiconductors. First, we outline general materials design parameters of high performing transparent conductors, as well as the theoretical and experimental underpinnings of the corresponding research methods. We proceed to summarize progress in wide band gap (E G > 2 eV) chalcogenide materials, such as II-VI MCh binaries, CuMCh 2 chalcopyrites, Cu 3 MCh 4 sulvanites, mixed anion layered CuMCh(O,F), and 2D materials, among others, and discuss computational predictions of potential new candidates in this family, highlighting their optical and electrical properties. We finally review applications of chalcogenide wide band gap semiconductors, e.g. photovoltaic and photoelectrochemical solar cells, transparent transistors, and light emitting diodes, that employ wide band gap chalcogenides as either an active or passive layer. By examining, categorizing, and discussing prospective directions in wide band gap chalcogenides, this review aims to inspire continued research on this emerging class of transparent conductors and to enable future innovations for optoelectronic devices.

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Section: Cu 3 Mch 4 Sulvanite and Sulvanite-like Materialsmentioning

confidence: 99%

Wide Band Gap Chalcogenide Semiconductors

et al. 2020

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“…Each materials structure optimization and band structure calculation was performed with density functional theory (DFT) using the projector augmented wave (PAW) 29 pseudopotentials and the Perdew-Burke-Ernzerhof (PBE) 30 generalized-gradient approximation (GGA), implemented in the Vienna Ab initio Simulation Package (VASP) 31,32 . A +U correction was applied to transition metal oxides 16 . Seebeck coefficient (S) and electrical conductivity (σ) were calculated using the BoltzTraP package 33 using a constant relaxation time of 10 −14 s at simulated temperatures between 300 K and 1,300 K and for carrier concentrations (doping) between 10 16 cm −3 and 10 22 cm −3 .…”

Section: Methodsmentioning

confidence: 99%

“…As a first test, we compared our predicted thermoelectric compositions with available computational data. Specifically, we identified compounds mentioned in our text corpus more than three times that are also present in a dataset 16 that reports the thermoelectric power factors (an important component of the overall thermoelectric figure of merit, zT) of approximately 48,000 compounds calculated using density functional theory (DFT) 17,18 (see Methods). A total of 9,483 compounds overlap between the two datasets, of which 7,663 were never mentioned alongside thermoelectric keywords in our text corpus and can be considered candidates for prediction.…”

Section: Unsupervised Word Embeddings Capture Latent Knowledge From Mmentioning

confidence: 99%

Unsupervised word embeddings capture latent knowledge from materials science literature

Tshitoyan

Dagdelen

Weston

et al. 2019

Nature

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“…21,22 Recently, we extended the screening of electronic properties to over 48 000 inorganic compounds. 23,24 In the present study, we reveal a potential class of highperformance TE materials with enhanced electrical properties from this screening: metal phosphides (MPs). Although MPs are known to be stable and have excellent electronic properties [25][26][27][28] and therefore are of interest for PV/optoelectronics, 29 they are less frequently considered as potential TEs due to their expected high thermal conductivity.…”

Section: Introductionmentioning

confidence: 99%

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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An ab initio electronic transport database for inorganic materials

Cited by 183 publications

References 75 publications

Wide Band Gap Chalcogenide Semiconductors

Wide Band Gap Chalcogenide Semiconductors

Unsupervised word embeddings capture latent knowledge from materials science literature

Metal phosphides as potential thermoelectric materials

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