First-Principles prediction of Janus γ-Ge2STe as a potential multifunctional material for photocatalysts, photovoltaic, and piezoelectric applications

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

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2024-11-19 DOI:10.1016/j.physe.2024.116151

Mengshi Zhou , Zhentao Fu , Jin Li , Chunxiao Zhang , Chaoyu He , Tao Ouyang , Chao Tang , Jianxin Zhong

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引用次数: 0

Abstract

Two-dimensional Janus nanomaterials have been demonstrated great potentail applications in high-performance multifunctional devices due to their asymmetric structural characteristics. In this study, we propose a monolayer Janus γ-Ge₂STe and have studied its electronic, transport, optical, and piezoelectric properties by first-principles calculations. The results show that the Janus structure γ-Ge₂STe is an indirect bandgap semiconductor with intrinsic 'Mexican hat' energy band dispersion pattern and possesses excellent optical performance with high absorbance and photocurrent. Due to the intrinsic electric dipole and suitable band edges, γ-Ge₂STe exhibits strong solar hydrogen production efficiency (η_STH = 20.39 %), which can also be enhanced to 24.48 % by the in-plane tensile strain effectively. Remarkably, owing to the breaking of inversion symmetry, γ-Ge₂STe reveals a strong piezoelectric response (d₁₁ = 14.02 pm/V) under the piezoelectric stress-strain coefficient. The diverse characteristics of monolayer Janus γ-Ge₂STe, coupled with its overall stability (thermal, dynamic, and mechanical), highlight its potential multifunctional applications in catalysts, nanoelectronics, photovoltaics, and piezoelectrics.

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对 Janus γ-Ge2STe 作为光催化剂、光伏和压电应用的潜在多功能材料的第一性原理预测

二维 Janus 纳米材料因其不对称的结构特征而在高性能多功能器件中展现出巨大的应用潜力。在本研究中，我们提出了一种单层 Janus γ-Ge2STe，并通过第一性原理计算研究了其电子、输运、光学和压电特性。结果表明，Janus 结构的 γ-Ge2STe 是一种间接带隙半导体，具有固有的 "墨西哥帽 "能带色散模式，并具有优异的光学性能，具有很高的吸光度和光电流。由于本征电偶极子和合适的能带边缘，γ-Ge2STe 具有很高的太阳能制氢效率（ηSTH = 20.39 %），通过面内拉伸应变还能有效地将制氢效率提高到 24.48 %。值得注意的是，由于反转对称性被打破，γ-Ge2STe 在压电应力应变系数下显示出很强的压电响应（d11 = 14.02 pm/V）。单层 Janus γ-Ge2STe 的各种特性，加上其整体稳定性（热、动态和机械），突显了其在催化剂、纳米电子学、光伏和压电等领域的多功能应用潜力。

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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