Electronic structures and optical properties of CuSCN with Cu vacancies

Ji, Wei; Yue, Guoqiang; Ke, Fu-Shun; Wu, Song; Zhao, Haibin; Chen, Liang‐Yao; Wang, Song-You; Jia, Yu

doi:10.3938/jkps.60.1253

Cited by 33 publications

(50 citation statements)

References 28 publications

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“…Different DFT calculations [11,21,22] have yielded qualitatively consistent results of the band structure of hexagonal β-CuSCN (one set of the results [22] is displayed in Figure 1b whereas the Brillouin zone of a hexagonal lattice [24] is shown in Figure 1c). All of them unanimously predict an indirect band gap with a VB maximum (VBM) at the Γ point and a CB minimum (CBM) at the Κ point (Figure 1b and 1c).…”

Section: Electronic Band Structure Of Cuscnmentioning

confidence: 69%

“…Generally, for the common wide band gap semiconductors such as In2O3, SnO2, and ZnO, the CBs are highly dispersive while the VBs are flat near the band edges, [29] resulting in n-type conductivity and high electron mobility values. On the other hand, calculations have shown that the relative dispersions of the CB and the VB in CuSCN are comparable (see Figure 1b), [11,21,22] suggesting that hole transport is not hindered (and conversely that electron transport is suppressed). The direction of transport is also important due to the alternating planes of Cu and SCN units.…”

Section: Electronic Band Structure Of Cuscnmentioning

confidence: 97%

“…Despite the relatively recent history of CuSCN as a promising hole-transporting material for numerous opto/electronic applications, there have been only a handful of published theoretical studies of the electronic properties of CuSCN, in particular by Jaffe et al, [11] Ji et al, [21] Chen et al, [22] and Tsetseris. [23] These works mainly employ the density functional theory (DFT) calculations for elucidating the electronic structure of the most popular form of CuSCN Adv.…”

Section: Electronic Properties Of Cuscnmentioning

confidence: 99%

“…[36] Therefore, extrinsic p-doping of CuSCN has generally been associated with the excess SCN or deficient Cu conditions, and naturally the native defect Cu vacancy (VCu) is proposed to be the major source of excess holes often observed in CuSCN. [11,21,23] In extrinsically p-doped CuSCN, the Fermi level (EF) has been reported to shift toward the VBM (e.g., 0.63 eV above VBM by Pattanasattayavong et al [12] and 0.75 eV above VBM by Kim et al [28] . Reports on ntype conductivity of CuSCN, on the other hand, is not common and, even if attainable, may Adv.…”

Section: Defects In Cuscnmentioning

confidence: 99%

“…[11,21,23] The removal of a Cu atom from the lattice causes the neighboring atoms to move only slightly. [11,23] For example, Tsetseris [23] calculated that the distance between S atoms would change from 3.85 Å to 3.71 Å. Jaffe et al [11] reported that the formation energy of a Cu [21] also indicated a similar trend, i.e., a lower VCu formation energy at a higher concentration; however, their calculated formation energies were rather high (4.45 eV for a 32-site supercell and 5.12 eV for a 72-site supercell). The same authors also reported the effect of a Cu vacancy on the band gap of CuSCN although the results were not straightforward.…”

Section: Copper Vacancymentioning

confidence: 99%

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Electronic Properties of Copper(I) Thiocyanate (CuSCN)

Pattanasattayavong

Promarak

Anthopoulos

2017

Adv Elect Materials

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With the emerging applications of copper(I) thiocyanate (CuSCN) as a transparent and solution-processable hole-transporting semiconductor in numerous opto/electronic devices, fundamental studies that cast light on the charge transport physics are essential as they provide insights critical for further materials and devices performance advancement. The aim of this article is to provide a comprehensive and up-to-date report of the electronic properties of CuSCN with key emphasis on the structure-property relationship. The article is divided into four parts. In the first section, we review recent works on density functional theory calculations of the electronic band structure of hexagonal β-CuSCN. Following, various defects that may contribute to the conductivity of CuSCN are discussed, and newly predicted phases characterized by layered 2-dimesnional-like structures are highlighted. Finally, a summary of recent studies on the band-tail states and hole transport mechanisms in solutiondeposited, polycrystalline CuSCN layers is presented.

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Section: Electronic Band Structure Of Cuscnmentioning

confidence: 69%

Section: Electronic Band Structure Of Cuscnmentioning

confidence: 97%

Section: Electronic Properties Of Cuscnmentioning

confidence: 99%

Section: Defects In Cuscnmentioning

confidence: 99%

Section: Copper Vacancymentioning

confidence: 99%

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Electronic Properties of Copper(I) Thiocyanate (CuSCN)

Pattanasattayavong

Promarak

Anthopoulos

2017

Adv Elect Materials

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Copper (I) Selenocyanate (CuSeCN) as a Novel Hole‐Transport Layer for Transistors, Organic Solar Cells, and Light‐Emitting Diodes

Wijeyasinghe

Tsetseris

Regoutz

et al. 2018

Adv Funct Materials

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The synthesis and characterization of copper (I) selenocyanate (CuSeCN) and its application as a solution-processable hole-transport layer (HTL) material in transistors, organic light-emitting diodes, and solar cells are reported. Density-functional theory calculations combined with X-ray photoelectron spectroscopy are used to elucidate the electronic band structure, density of states, and microstructure of CuSeCN. Solution-processed layers are found to be nanocrystalline and optically transparent (>94%), due to the large bandgap of ≥3.1 eV, with a valence band maximum located at −5.1 eV. Hole-transport analysis performed using field-effect measurements confirms the p-type character of CuSeCN yielding a hole mobility of 0.002 cm 2 V −1 s −1 . When CuSeCN is incorporated as the HTL material in organic light-emitting diodes and organic solar cells, the resulting devices exhibit comparable or improved performance to control devices based on commercially available poly(3,4-ethy lenedioxythiophene):polystyrene sulfonate as the HTL. This is the first report on the semiconducting character of CuSeCN and it highlights the tremendous potential for further developments in the area of metal pseudohalides.

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Elucidating the Coordination of Diethyl Sulfide Molecules in Copper(I) Thiocyanate (CuSCN) Thin Films and Improving Hole Transport by Antisolvent Treatment

Worakajit

Hamada

Sahu

et al. 2020

Adv Funct Materials

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Copper(I) thiocyanate (CuSCN) is rising to prominence as a hole‐transporting semiconductor in various opto/electronic applications. Its unique combination of good hole mobility, high optical transparency, and solution‐processability renders it a promising hole‐transport layer for solar cells and p‐type channel in thin‐film transistors. CuSCN is typically deposited from sulfide‐based solutions with diethyl sulfide (DES) being the most widely used. However, little is known regarding the effects of DES on CuSCN films despite the fact that DES can coordinate with Cu(I) and result in a different coordination polymer having a distinct crystal structure when fully coordinated. Herein, the coordination of DES in CuSCN films is thoroughly investigated with a suite of characterization techniques as well as density functional theory. This study reveals that DES directly affects the microstructure of CuSCN by stabilizing the polar crystalline surfaces via the formation of strong coordination bonds. Furthermore, a simple antisolvent treatment is demonstrated to be effective at modifying the microstructure and morphology of CuSCN films. The treatment with tetrahydrofuran or acetone leads to uniform films consisting of CuSCN crystallites with high crystallinity and their surfaces passivated by DES molecules, resulting in an increase in the hole mobility from 0.01 to 0.05 cm2 V−1 s−1.

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Electronic structures and optical properties of CuSCN with Cu vacancies

Cited by 33 publications

References 28 publications

Electronic Properties of Copper(I) Thiocyanate (CuSCN)

Electronic Properties of Copper(I) Thiocyanate (CuSCN)

Copper (I) Selenocyanate (CuSeCN) as a Novel Hole‐Transport Layer for Transistors, Organic Solar Cells, and Light‐Emitting Diodes

Elucidating the Coordination of Diethyl Sulfide Molecules in Copper(I) Thiocyanate (CuSCN) Thin Films and Improving Hole Transport by Antisolvent Treatment

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