Prediction of a two-dimensional crystalline structure of nitrogen atoms

Özçelik, V. Ongun; Aktürk, Olcay Üzengi; Durgun, Engin; Çiraci, S.

doi:10.1103/physrevb.92.125420

Cited by 115 publications

(72 citation statements)

References 55 publications

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“…These are nitrogene [1], phosphorene [2,3], arsenene [4], and antimonene [5,6]. Depending on the row numbers of their constituent atoms they can form buckled honeycomb [1,[3][4][5] as well as either symmetric [3,4] or asymmetric washboard [5] structures. They remain stable above the room temperatures [1,5].…”

Section: Introductionmentioning

confidence: 99%

“…Depending on the row numbers of their constituent atoms they can form buckled honeycomb [1,[3][4][5] as well as either symmetric [3,4] or asymmetric washboard [5] structures. They remain stable above the room temperatures [1,5]. Because of 10 valence electrons per primitive cell, the counterparts of well-known π and π * bands of planar honeycomb structure of graphene [7] and of buckled honeycomb structure of silicene and germanene [8,9] leading to Dirac cones are filled and separated from the conduction band by a gap; the width of it depends on the row number.…”

Section: Introductionmentioning

confidence: 99%

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Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties

2016

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Based on first-principles phonon and finite temperature molecular dynamics calculations including spinorbit coupling, we showed that free-standing single-layer phases of bismuth, namely buckled honeycomb and asymmetric washboard structures named as bismuthene, are stable at high temperature. We studied the atomic structure, mechanical, and electronic properties of these single-layer bismuthene phases and their bilayers. The spin-orbit coupling is found to be crucial in determining lattice constants, phonon frequencies, band gaps, and cohesion. In particular, phonons of 3D hexagonal crystal, as well as those of single-layer bismuthene phases, are softened with spin orbit coupling. By going from 3D hexagonal crystal to free-standing single-layer structures, 2D hexagonal lattice is compressed and semimetal is transformed to semiconductor as a result of confinement effect. On the contrary, by going from single-layer to bilayer bismuthenes, the lattice is slightly expanded and fundamental band gaps are narrowed. Our results reveals that interlayer coupling in multilayer and 3D Bi crystal is crucial for topologically trivial to nontrivial and semimetal to semiconductor transitions.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties

2016

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“…In the search of the semiconducting monolayer, the focus is shifted to group V based systems, namely, nitrogenene, arsenene, and antimonene, which are nitrogen, arsenic and antimony based monolayers respectively. They have also been predicted to be stable by first-principles calculations [24][25][26][27][28][29] . In case of group III monolayers, planar aluminene, monolayer of aluminum, is predicted to be stable but it is a metal 30 .…”

Section: Introductionmentioning

confidence: 99%

Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene

2016

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We perform systematic investigation on the geometric, energetic and electronic properties of group IV-VI binary monolayers (XY), which are the counterparts of phosphorene, by employing density functional theory based electronic structure calculations. For this purpose, we choose the binary systems XY consisting of equal numbers of group IV (X = C, Si, Ge, Sn) and group VI elements (Y = O, S, Se, Te) in three geometrical configurations, the puckered, buckled and planar structures. The results of binding energy calculations show that all the binary systems studied are energetically stable. It is observed that, the puckered structure, similar to that of phosphorene, is the energetically most stable geometric configuration. Moreover, the binding energies of buckled configuration are very close to those of the puckered configuration. Our results of electronic band structure predict that puckered SiO and CSe are direct band semiconductors with gaps of 1.449 and 0.905 eV, respectively. Band structure of CSe closely resembles that of phosphorene. Remaining group IV-VI binary monolayers in the puckered configuration and all the buckled monolayers are also semiconductors, but with indirect band gaps. Importantly, we find that the difference between indirect and direct band gaps is very small for many puckered monolayers. Thus, there is a possibility of making these systems undergo transition from indirect to direct band gap semiconducting state by a suitable external influence. Indeed, we show in the present work that seven binary monolayers namely SnS, SiSe, GeSe, SnSe, SiTe, GeTe and SnTe become direct band gap semiconductors when they are subjected to a small mechanical strain (≤ 3 %). This makes nine out of sixteen binary monolayers studied in the present work direct band gap semiconductors. Thus, there is a possibility of utilizing these binary counterparts of phosphorene in future light-emitting diodes and solar cells.

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“…After the synthesis of very thin films of phosphorus [27] researchers started to seek similar structures in other group-V elements or pnictogens. Recent theoretical studies have predicted that nitrogen [28], phosphorus [29][30][31], arsenic [32][33][34][35], antimony [36][37][38][39], bismuth [40][41][42][43], and compounds of group-V elements [44] can form stable freestanding SL, planar as well as buckled honeycomb (b) structures similar to that of silicene and germanene and also other manifolds, such as SL symmetric (w) and asymmetric (aw) washboard structures, among others. These SL phases are named, respectively, nitrogene, phosphorene, arsenene, antimonene, and bismuthene.…”

Section: Introductionmentioning

confidence: 99%

Stable single-layer structure of group-V elements

2016

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In addition to stable single-layer buckled honeycomb and washboard structures of group-V elements (or pnictogens P, As, Sb, and Bi) we show that these elements can also form two-dimensional, single-layer structures consisting of buckled square and octagon rings. An extensive analysis comprising the calculation of mechanical properties, vibration frequencies, and finite-temperature ab initio molecular dynamics confirms that these structures are dynamically and thermally stable and suitable for applications at room temperature and above. All these structures are semiconductors with a fundamental band gap, which is wide for P but decreases with increasing row number. The effect of the spin-orbit coupling decreases the band gap and is found to be crucial for Sb and Bi. These results are obtained from first-principles calculations based on density functional theory.

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Prediction of a two-dimensional crystalline structure of nitrogen atoms

Cited by 115 publications

References 55 publications

Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties

Single and bilayer bismuthene: Stability at high temperature and mechanical and electronic properties

Direct band gaps in group IV-VI monolayer materials: Binary counterparts of phosphorene

Stable single-layer structure of group-V elements

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