Layer-number and strain effects on the structural and electronic properties of PtSe2material.

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Journal of Physics: Condensed Matter Pub Date : 2024-10-28 DOI:10.1088/1361-648X/ad8697
Rania Amairi, Adlen Smiri, Sihem Jaziri
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Abstract

Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk to monolayer. In this work, density functional theory (DFT) with various van der Waals (vdW) corrections has been tested to study the effect of the layer-number on the structural and electronic properties of the PtSe2material. The considered vdW corrections gave different results regarding the number of layers at which the SM-SC transition occurs. This variation is due to the different interlayer distances found for each correction, revealing the sensitivity of the bandgap to this distance in addition to the layer number. In fact, the bandgap increases with the increasing of the interlayer distance, due to the energy shift of conduction and valence bands dominated by Se-pzorbitals. According to the comparison with the available experimental data, the vdW corrections vdW-DF and rVV10 gave the most accurate results. Moreover, the control of the interlayer distance via vertical compressive strain led to the bandgap tuning of semiconductor PtSe2BL. Indeed, a semi-metal character of PtSe2BL can be obtained under 17% vertical strain. Our work shows a deep understanding of the correlation between the structural and electronic properties, and thus a possibility to tune the bandgap by strain means.

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层数和应变对 PtSe2 材料结构和电子特性的影响。
低维材料的带隙工程为光电技术的进步奠定了坚实的基础。二硒化铂(PtSe2)材料在从体层到单层时会出现从半金属到半导体(SM-SC)的转变。在这项研究中,采用各种范德华(vdW)修正的密度泛函理论(DFT)测试了层数对 PtSe2 材料的结构和电子特性的影响。所考虑的 vdW 修正对发生 SM-SC 转变的层数给出了不同的结果。这种变化是由于每种校正所发现的层间距离不同造成的,揭示了带隙除层数外对这一距离的敏感性。事实上,带隙会随着层间距离的增加而增大,这是由于以 Se-pzorbitals 为主导的导带和价带的能量移动所致。根据与现有实验数据的比较,vdW 修正 vdW-DF 和 rVV10 得到了最准确的结果。此外,通过垂直压缩应变控制层间距离还能调整半导体 PtSe2BL 的带隙。事实上,在 17% 的垂直应变下,PtSe2BL 可以获得半金属特性。我们的研究工作表明,我们对结构和电子特性之间的相关性有了深入的了解,从而为通过应变手段调整带隙提供了可能。
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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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