Pseudo-Jahn–Teller effects in two-dimensional silicene, germanene and stanene: a crystal orbital vibronic coupling density analysis

Ghosh, Maitrayee; Datta, Ayan

doi:10.1007/s12034-018-1634-y

Cited by 6 publications

(5 citation statements)

References 40 publications

(55 reference statements)

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“…For molecular systems, such instability in a high symmetric structure is accredited to pseudo Jahn–Teller (PJT) effects . In the past few years, several reports from our group have also unambiguously identified PJT distortion in silicene, germanene, phosphorene, and other two‐dimensional molecules and materials . Of them, a further proof of principle of the importance of PJT‐effects is the curious example of flattening of Silicene on Li‐atom and Ca‐atom doping in Li‐Silicene and CaSi 2 due to suppression of PJT effects.…”

Section: Introductionmentioning

confidence: 97%

“…Vibrionic coupling between nondegenerate electronic states with appropriate symmetry leads to the PJT distortion in a system. An equivalent description can also be derived based on the coupling between occupied molecular orbitals (OMOs) and unoccupied molecular orbitals (UMOs) . Therefore, the energy separation between the vibronically coupled states provides a simple diagnostic tool asses PJT distortion in a system.…”

Section: Introductionmentioning

confidence: 99%

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Analysis of pseudo jahn–teller distortion based on natural bond orbital theory: Case study for silicene

2019

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Ground state (GS) instability of nondegenerate molecules in high symmetric structures is understood through Pseudo Jahn–Teller mixing of the electronic states through the vibronic coupling. The general approach involves setting up of a Pseudo Jahn–Teller (PJT) problem wherein one or more symmetry allowed excited states couple to the GS to create vibrational instability along a normal mode. This faces two major complications namely (1) estimating the adiabatic potential energy surfaces for the excited states which are often difficult to describe in case the excited states have charge‐transfer or multi‐excitonic (ME) character and (2) finding out how many such excited states (all satisfying the symmetry requirements for vibronic coupling) of increasing energies need to be coupled with the GS for a particular PJT problem. An analogous alternative approach presented here for the well‐known case of symmetry breaking of planar (D6h) hexasilabenzene (Si6H6) to the buckled (D3d) structure involves identifying the second‐order donor–acceptor, hyperconjugative interactions (E2i → j) that stabilize the distorted structure. Following the recent work of Nori‐Shargh and Weinhold, one observes that the orbitals involved in the vibronic coupling between the S0/Sn states and those for the donor (filled)–acceptor (empty) interactions are identical. In fact, deletion of any particular pair of E2i → j interaction creates vibrational instability in the buckled structure and as a corollary, deleting it for the planar structure removes its instability. The one‐to‐one correlation between the natural bond orbital theory and PJT theory assists in an intuitive identification of the relevant (few) excited states from a manifold of computed ones that cause symmetry breaking by vibronic coupling. © 2019 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Analysis of pseudo jahn–teller distortion based on natural bond orbital theory: Case study for silicene

2019

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“…Based on the vibronic coupling theory, it is well known that the pseudo Jahn–Teller effect (PJTE) is the only reason for any spontaneous symmetry breaking of the high-symmetry configuration in the nondegenerate electronic state. , The PJTE has been proved to be crucial to rationalize the origin of specific molecular configuration − and sudden polarization property, as well as ferroelectric instability in perovskites. − In recent years, Datta et al performed time-dependent density functional theory (DFT) calculations for the P 6 H 6 molecule to reveal the PJTE origin of different geometrical structures of blue and black P n . Similar approaches were successfully used in explaining the origin of structural distortions for other 2D materials, such as stanene, germanene, silicene, graphitic carbon nitride, and so on.…”

Section: Introductionmentioning

confidence: 99%

“…27−29 In recent years, Datta et al performed timedependent density functional theory (DFT) calculations for the P 6 H 6 molecule to reveal the PJTE origin of different geometrical structures of blue and black P n . 30 Similar approaches were successfully used in explaining the origin of structural distortions for other 2D materials, such as stanene, 31 germanene, 32 silicene, 33 graphitic carbon nitride, 34 and so on.…”

Section: Introductionmentioning

confidence: 99%

Pseudo Jahn–Teller Origin of Buckling Deformation of Two-dimensional Group-IV-Based Triphosphides as an Anode of Sodium-Ion Batteries

et al. 2020

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Two-dimensional group-IV-based triphosphides MP 3 (M = C, Ge, and Sn) with blue-type structures are regarded as potential and promising anode materials for sodium-ion batteries (SIBs). It is very important to understand the relationship between the structure and Na storage capacity of anode materials. In the present study, we revealed the origin of buckled configurations of both bluetype and unreported black-type MP 3 (M = C, Ge, and Sn) by employing pseudo Jahn−Teller effect (PJTE) theory and ab initio calculations. The difference in buckling height of MP 3 (M = C, Ge, and Sn) is strongly related to the PJTE intensity and the energy gap of the coupled excited states. Upon Na adsorption, the buckling height of blue GeP 3 and SnP 3 decreases, and the resulting extensively exposed surface could improve the storage capacity of Na and contribute to their performance as anode materials of SIBs. This process can be explained by the suppressed role of PJTE because of the increased energy gaps of the coupled electronic states and consequent weakening of the PJTE coupling intensity. In comparison, others are not preferable as anode materials for SIBs because of their poor Na adsorption ability.

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“…Two-dimensional materials of graphene and graphene analogues, such as silicene, germanene and stanene, have extensively been studied and discussed due to their superior properties [1][2][3][4][5][6]. Germanene is a single-atom thick sheet of puckered germanium atoms which has been produced and studied theoretically [7][8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

First principles calculation of electronic, phonon and thermal properties of hydrogenated germanene

Liu

2019

Bull Mater Sci

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Germanene is a basic building block of two-dimensional materials of germanium and it exhibits many unique electronic properties. It is necessary for germanene to tuning its electronic band structure for future applications. The electronic and vibrational properties of germanene, germanane, single-sided semi-hydrogenated germanene and single-sided full-hydrogenated germanene (FHgermanene) were analysed by density function theory. It was found that hydrogenation effectively leads to germanene transition from metallic to semiconductors. Meanwhile, phonon dispersion showed that germanane and FHgermanene are stable. For the same Ge/H ratio in the structure, the thermal properties of germanane and FHgermanene are consistent. The hydrogenation process provides a novel method to tune the properties of germanene with unprecedented potentials for future nanoelectronics.

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Pseudo-Jahn–Teller effects in two-dimensional silicene, germanene and stanene: a crystal orbital vibronic coupling density analysis

Cited by 6 publications

References 40 publications

Analysis of pseudo jahn–teller distortion based on natural bond orbital theory: Case study for silicene

Analysis of pseudo jahn–teller distortion based on natural bond orbital theory: Case study for silicene

Pseudo Jahn–Teller Origin of Buckling Deformation of Two-dimensional Group-IV-Based Triphosphides as an Anode of Sodium-Ion Batteries

First principles calculation of electronic, phonon and thermal properties of hydrogenated germanene

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