Dimension engineering of single-layer PtN 2 with the Cairo tessellation

Lei Liu, Duo Wang, Sreeharsha Lakamsani, Wenjiang Huang, Chance Price, Houlong Zhuang

Research output: Contribution to journalArticle

Abstract

Single-layer PtN 2 exhibits an intriguing structure consisting of a tessellation pattern called the Cairo tessellation of type 2 pentagons, which belongs to one of the existing 15 types of convex pentagons discovered so far that can monohedrally tile a plane. Single-layer PtN 2 has also been predicted to show semiconducting behavior with direct bandgaps. Full exploration of the structure-property relationship awaits the successful exfoliation or synthesis of this novel single-layer material, which depends on the structure of its bulk counterpart with the same stoichiometry to some extent. Bulk PtN 2 with the pyrite structure is commonly regarded as the most stable structure in the literature. But comparing the energies of single-layer PtN 2 and bulk PtN 2 leads to a dilemma that a single-layer material is more stable than its bulk counterpart. To solve this dilemma, we propose stacking single-layer PtN 2 sheets infinitely to form a new bulk structure of PtN 2. The resulting tetragonal layered structure is energetically more stable than the pyrite structure and single-layer PtN 2. We also find that the predicted bulk structure is metallic, in contrast to the semiconducting pyrite structure. In addition to predicting the 3D structure, we explore the possibility of rolling single-layer PtN 2 sheets into nanotubes. The required energies are comparable to those needed to form carbon or boron nitride nanotubes from their single-layer sheets, implying the feasibility of obtaining PtN 2 nanotubes. We finally study the electronic structures of PtN 2 nanotubes and find that the bandgaps of PtN 2 nanotubes are tunable by changing the number of unit cells of single-layer PtN 2 used to construct the nanotubes. Our work shows that dimension engineering of PtN 2 not only leads to a more stable 3D structure but also to 1D materials with novel properties.

Original languageEnglish (US)
Article number204302
JournalJournal of Applied Physics
Volume125
Issue number20
DOIs
StatePublished - May 28 2019
Externally publishedYes

Fingerprint

engineering
nanotubes
pyrites
carbon nitrides
tiles
boron nitrides
stoichiometry
electronic structure
energy
synthesis
cells

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Dimension engineering of single-layer PtN 2 with the Cairo tessellation. / Liu, Lei; Wang, Duo; Lakamsani, Sreeharsha; Huang, Wenjiang; Price, Chance; Zhuang, Houlong.

In: Journal of Applied Physics, Vol. 125, No. 20, 204302, 28.05.2019.

Research output: Contribution to journalArticle

Liu, Lei ; Wang, Duo ; Lakamsani, Sreeharsha ; Huang, Wenjiang ; Price, Chance ; Zhuang, Houlong. / Dimension engineering of single-layer PtN 2 with the Cairo tessellation. In: Journal of Applied Physics. 2019 ; Vol. 125, No. 20.
@article{b00208845b694a8695ad139c4900e659,
title = "Dimension engineering of single-layer PtN 2 with the Cairo tessellation",
abstract = "Single-layer PtN 2 exhibits an intriguing structure consisting of a tessellation pattern called the Cairo tessellation of type 2 pentagons, which belongs to one of the existing 15 types of convex pentagons discovered so far that can monohedrally tile a plane. Single-layer PtN 2 has also been predicted to show semiconducting behavior with direct bandgaps. Full exploration of the structure-property relationship awaits the successful exfoliation or synthesis of this novel single-layer material, which depends on the structure of its bulk counterpart with the same stoichiometry to some extent. Bulk PtN 2 with the pyrite structure is commonly regarded as the most stable structure in the literature. But comparing the energies of single-layer PtN 2 and bulk PtN 2 leads to a dilemma that a single-layer material is more stable than its bulk counterpart. To solve this dilemma, we propose stacking single-layer PtN 2 sheets infinitely to form a new bulk structure of PtN 2. The resulting tetragonal layered structure is energetically more stable than the pyrite structure and single-layer PtN 2. We also find that the predicted bulk structure is metallic, in contrast to the semiconducting pyrite structure. In addition to predicting the 3D structure, we explore the possibility of rolling single-layer PtN 2 sheets into nanotubes. The required energies are comparable to those needed to form carbon or boron nitride nanotubes from their single-layer sheets, implying the feasibility of obtaining PtN 2 nanotubes. We finally study the electronic structures of PtN 2 nanotubes and find that the bandgaps of PtN 2 nanotubes are tunable by changing the number of unit cells of single-layer PtN 2 used to construct the nanotubes. Our work shows that dimension engineering of PtN 2 not only leads to a more stable 3D structure but also to 1D materials with novel properties.",
author = "Lei Liu and Duo Wang and Sreeharsha Lakamsani and Wenjiang Huang and Chance Price and Houlong Zhuang",
year = "2019",
month = "5",
day = "28",
doi = "10.1063/1.5095239",
language = "English (US)",
volume = "125",
journal = "Journal of Applied Physics",
issn = "0021-8979",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Dimension engineering of single-layer PtN 2 with the Cairo tessellation

AU - Liu, Lei

AU - Wang, Duo

AU - Lakamsani, Sreeharsha

AU - Huang, Wenjiang

AU - Price, Chance

AU - Zhuang, Houlong

PY - 2019/5/28

Y1 - 2019/5/28

N2 - Single-layer PtN 2 exhibits an intriguing structure consisting of a tessellation pattern called the Cairo tessellation of type 2 pentagons, which belongs to one of the existing 15 types of convex pentagons discovered so far that can monohedrally tile a plane. Single-layer PtN 2 has also been predicted to show semiconducting behavior with direct bandgaps. Full exploration of the structure-property relationship awaits the successful exfoliation or synthesis of this novel single-layer material, which depends on the structure of its bulk counterpart with the same stoichiometry to some extent. Bulk PtN 2 with the pyrite structure is commonly regarded as the most stable structure in the literature. But comparing the energies of single-layer PtN 2 and bulk PtN 2 leads to a dilemma that a single-layer material is more stable than its bulk counterpart. To solve this dilemma, we propose stacking single-layer PtN 2 sheets infinitely to form a new bulk structure of PtN 2. The resulting tetragonal layered structure is energetically more stable than the pyrite structure and single-layer PtN 2. We also find that the predicted bulk structure is metallic, in contrast to the semiconducting pyrite structure. In addition to predicting the 3D structure, we explore the possibility of rolling single-layer PtN 2 sheets into nanotubes. The required energies are comparable to those needed to form carbon or boron nitride nanotubes from their single-layer sheets, implying the feasibility of obtaining PtN 2 nanotubes. We finally study the electronic structures of PtN 2 nanotubes and find that the bandgaps of PtN 2 nanotubes are tunable by changing the number of unit cells of single-layer PtN 2 used to construct the nanotubes. Our work shows that dimension engineering of PtN 2 not only leads to a more stable 3D structure but also to 1D materials with novel properties.

AB - Single-layer PtN 2 exhibits an intriguing structure consisting of a tessellation pattern called the Cairo tessellation of type 2 pentagons, which belongs to one of the existing 15 types of convex pentagons discovered so far that can monohedrally tile a plane. Single-layer PtN 2 has also been predicted to show semiconducting behavior with direct bandgaps. Full exploration of the structure-property relationship awaits the successful exfoliation or synthesis of this novel single-layer material, which depends on the structure of its bulk counterpart with the same stoichiometry to some extent. Bulk PtN 2 with the pyrite structure is commonly regarded as the most stable structure in the literature. But comparing the energies of single-layer PtN 2 and bulk PtN 2 leads to a dilemma that a single-layer material is more stable than its bulk counterpart. To solve this dilemma, we propose stacking single-layer PtN 2 sheets infinitely to form a new bulk structure of PtN 2. The resulting tetragonal layered structure is energetically more stable than the pyrite structure and single-layer PtN 2. We also find that the predicted bulk structure is metallic, in contrast to the semiconducting pyrite structure. In addition to predicting the 3D structure, we explore the possibility of rolling single-layer PtN 2 sheets into nanotubes. The required energies are comparable to those needed to form carbon or boron nitride nanotubes from their single-layer sheets, implying the feasibility of obtaining PtN 2 nanotubes. We finally study the electronic structures of PtN 2 nanotubes and find that the bandgaps of PtN 2 nanotubes are tunable by changing the number of unit cells of single-layer PtN 2 used to construct the nanotubes. Our work shows that dimension engineering of PtN 2 not only leads to a more stable 3D structure but also to 1D materials with novel properties.

UR - http://www.scopus.com/inward/record.url?scp=85066777889&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85066777889&partnerID=8YFLogxK

U2 - 10.1063/1.5095239

DO - 10.1063/1.5095239

M3 - Article

VL - 125

JO - Journal of Applied Physics

JF - Journal of Applied Physics

SN - 0021-8979

IS - 20

M1 - 204302

ER -