Single-layer planar penta-X2N4 (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations

Yuan, Jianming; Song, Ya-Qian; Chen, Qi; Xue, Kan‐Hao; Miao, Xiangshui

doi:10.1016/j.apsusc.2018.11.041

Cited by 55 publications

(43 citation statements)

References 71 publications

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“…The As-As bond lengths in pp-TM2As4 are smaller than that of buckled arsenene (lAs-As=2.486 Å) [45] and puckered arsenene (lAs-As=2.501/2.485 Å) [46], suggesting the strong As-As bonding in pp-TM2As4, similar to that of pp-TM2P4. The anomalous change in lattice constants and bond lengths of pp-Pd2X4 (X=P, As) have been noticed, which was also observerd in pp-TM2N4 (TM=Ni, Pd and Pt) ( Table 1) [34]. Since the bond length is related to the bonding strength and the nature of chemical bonds, shorter bond lengths reflect stronger bonding and higher stability.…”

Section: Methodsmentioning

confidence: 74%

Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility

et al. 2019

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Searching for materials with single atom-thin as well as planar structure, like graphene and borophene, is one of the most attractive themes in two dimensional materials.Herein, using density functional theory calculations, we have proposed a series of single layer planar penta-transition metal phosphide and arsenide, i.e. TM2X4 (TM= Ni, Pd and Pt; X=P, As). According to the calculated phonon dispersion relation and elastic constants, as well as ab initio molecular dynamics simulation results, monolayers of planar penta-TM2X4 are dynamically, mechanically, and thermally stable. In addition, the band structures calculated with the screened HSE06 hybrid functional including spin-orbit coupling show that these monolayers are direct-gap semiconductors with sizeable band gaps ranging from 0.14 eV to 0.69 eV. Besides, the optical properties in 2 these monolayers are further investigated, where strong in-plane optical absorption with wide spectral range has been revealed. Our results indicate that planar penta-TM2X4 monolayers are interesting narrow gap semiconductors with excellent optical properties, and may find potential applications in photoelectronics.

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Section: Methodsmentioning

confidence: 74%

Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility

et al. 2019

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“…5. Different from single-layer PtN 2 and PtP 2 showing both ionic and covalent bonding characteristics, [11][12][13][14] the bonding type in single-layer PtPN is dominantly ionic and ionic bond (e.g., in BN) is often associated with large band gaps due to the large charge transfer between cations and anions.…”

Section: Resultsmentioning

confidence: 99%

“…Because only 15 types of pentagons can tessellate an infinite plane and pentagons possess intrinsic anisotropy, 10 2D materials consisting of a pattern of pentagons represent an important addition to the large family of 2D materials whose structures are dominated by patterns of other shapes especially hexagons. As two most promising examples, single-layer PtP 2 and PtN 2 [11][12][13][14] have been predicted to exhibit a unique planar, pentagonal structure and attractive electronic structures such as direct band gaps calculated at the level of hybrid density functional theory-note that the band gaps at the level of Perdew-Burke-Ernzerhof (PBE) functional theory are negligibly small. 12,15 But the stability of the bulk counterparts of these two single-layer pentagonal materials and their formation energies are likely to prohibit successful synthesis or exfoliation.…”

Section: Introductionmentioning

confidence: 99%

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Toward obtaining 2D and 3D and 1D PtPN with pentagonal pattern

Wang

Liu

2019

J Mater Sci

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We apply an alloying strategy to single-layer PtN2 and PtP2, aiming to obtain a single-layer Pt-P-N alloy with a relatively low formation energy with reference to its bulk structure. We perform structure search based on a cluster-expansion method and predict single-layer and bulk PtPN consisting of pentagonal networks. The formation energy of single-layer PtPN is significantly lower in comparison with that of single-layer PtP2. The predicted bulk structure of PtPN adopts a structure that is similar to the pyrite structure. We also find that single-layer pentagonal PtPN, unlike PtN2 and PtP2, exhibits a sizable, direct PBE band gap of 0.84 eV. Furthermore, the band gap of single-layer pentagonal PtPN calculated with the hybrid density functional theory is 1.60 eV, which is within visible light spectrum and promising for optoelectronics applications. In addition to predicting PtPN in the 2D and 3D forms, we study the flexural rigidity and electronic structure of PtPN in the nanotube form. We find that single-layer PtPN has similar flexural rigidity to that of single-layer carbon and boron nitride nanosheets and that the band gaps of PtPN nanotubes depend on their radii. Our work shed light on obtaining an isolated 2D planar, pentagonal PtPN nanosheet from its 3D counterpart and on obtaining 1D nanotubes with tunable bandgaps.

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“…Very recently, a series of 2D pnictides (nitrides, phosphides and arsenides) semiconductors have been theoretically proposed as novel 2D semiconductors with high carrier mobilities (~10 3 cm 2 V -1 s -1 -10 5 cm 2 V -1 s -1 ) that are comparable or superior to those of phosphorene [14][15][16][17][18][19][20][21][22][23][24][25]. For instance, in monolayer Pt2N4 with a planar pentastructure, the electron mobility at room temperature can reach 1.1×10 5 cm 2 V -1 s -1 , comparable to that in graphene [20].…”

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BaAs3: a narrow gap 2D semiconductor with vacancy-induced semiconductor–metal transition from first principles

et al. 2019

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Searching for novel two-dimensional (2D) materials is highly desired in the field of nanoelectronics. We here propose a new 2D crystal barium tri-arsenide (BaAs3) with a series of encouraging functionalities. Being kinetically and thermally stable, the monolayer and bilayer forms of BaAs3 possess narrow indirect band gaps of 0.87 eV and 0.40 eV, respectively, with high hole mobilities on the order of ~10 3 cm 2 V -1 s -1 . The electronic properties of 2D BaAs3 can be manipulated by controlling the layer thickness. The favorable cleavage energy reveals that layered BaAs3 can be produced as a freestanding 2D material. Furthermore, by introducing vacancy defects monolayer BaAs3 can be transformed from a semiconductor to a metal. 2D BaAs3 may find promising applications in nanoelectronic devices.

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Single-layer planar penta-X2N4 (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations

Cited by 55 publications

References 71 publications

Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility

Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility

Toward obtaining 2D and 3D and 1D PtPN with pentagonal pattern

BaAs3: a narrow gap 2D semiconductor with vacancy-induced semiconductor–metal transition from first principles

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Single-layer planar penta-X2N4 (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations

Cited by 55 publications

References 71 publications

Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility

Planar penta-transition metal phosphide and arsenide as narrow-gap semiconductors with ultrahigh carrier mobility

Toward obtaining 2D and 3D and 1D PtPN with pentagonal pattern

BaAs3: a narrow gap 2D semiconductor with vacancy-induced semiconductor–metal transition from first principles

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Single-layer planar penta-X2N4 (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations