Janus单层MSi2X2Y2的电子和压电性质：第一性原理研究

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-02-10 DOI:10.1016/j.physe.2025.116211

Le Li, Depeng Zhang, Dongyan Liu, Hui Zhang

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引用次数: 0

摘要

本文在单层MoSi2N4和WSi2N4的基础上，构建了Janus二维MSi2X2Y2 （M = Mo和W， X， Y=N， P和As）单层。用第一性原理计算的声子色散谱表明它们具有很高的稳定性。带隙为0.77 eV - 1.19 eV的MSi2N2P2和MSi2P2As2单层膜分别为间接半导体和直接半导体。由于Janus结构，它们具有较大的面内压电系数和较大的面外压电系数。因此，MSi2N2P2和MSi2P2As2在能量收集器、传感器、电子皮肤等柔性压电器件领域具有很大的应用潜力。

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The electronic and piezoelectric properties of Janus monolayer MSi2X2Y2: A first-principles study

In this work, Janus two-dimensional MSi₂X₂Y₂ (M = Mo and W, X, Y=N, P and As) monolayers were constructed based on monolayer MoSi₂N₄ and WSi₂N₄. The phonon dispersion spectrums calculated by first principles indicated that they have high stability. The MSi₂N₂P₂ and MSi₂P₂As₂ monolayers with the bandgap (0.77 eV–1.19 eV) are indirect and direct semiconductors, respectively. They show big in-plane piezoelectric coefficients and considerable out-of-plane piezoelectric coefficients due to Janus structures. Therefore, MSi₂N₂P₂ and MSi₂P₂As₂ have large potential applications in the field of flexible piezoelectric devices such as energy collector, sensor, electronic skin and so on.

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来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

期刊介绍： Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals. Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena. Keywords: • topological insulators/superconductors, majorana fermions, Wyel semimetals; • quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems; • layered superconductivity, low dimensional systems with superconducting proximity effect; • 2D materials such as transition metal dichalcogenides; • oxide heterostructures including ZnO, SrTiO3 etc; • carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.) • quantum wells and superlattices; • quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect; • optical- and phonons-related phenomena; • magnetic-semiconductor structures; • charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling; • ultra-fast nonlinear optical phenomena; • novel devices and applications (such as high performance sensor, solar cell, etc); • novel growth and fabrication techniques for nanostructures