4d and 5d transition-metal doped Janus PtSSe as a viable sensitive sensor toward COCl2

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

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-03-06 DOI:10.1016/j.physe.2025.116234

Jiawei Shen , Qingxiao Zhou , Xinglong Yan , Weiran Li , Weiwei Ju , Chengyou Cai

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Abstract

The adsorption behaviors, electronic and gas-sensing properties of phosgene (COCl₂) on perfect, defected (S- and Se-vacancy), and transition-metal doped (TMs: Pd, Hf, Ta, W, Re, Os, Ir, and Au) PtSSe monolayer were explored by density functional theory (DFT). Pristine PtSSe monolayer exhibited long adsorption distance, small adsorption energy and low charge transfer for phosgene with physical adsorption. Constructing S- and Se-vacancy enhanced the PtSSe's sensitivity to phosgene, while it remained as physical adsorption nature. Furthermore, the adsorption stability of PtSSe toward COCl₂ was further improved after the introduction of Pd, Hf, Ta, W, Re, Ir dopants. The large adsorption energies and high charge transfer suggested that the adsorption mechanism of COCl₂ was converted to chemical adsorption. Moreover, the large gas response and suitable recovery time indicated the Re-doped Janus PtSSe monolayer could be reusable gas sensors for COCl₂ detection with high sensitivity at room temperature. These results offer insights into the design of gas sensors capable of detecting the highly toxic COCl₂ gas.

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掺杂 4d 和 5d 过渡金属的 Janus PtSSe 可作为 COCl2 的灵敏传感器

利用密度泛函理论（DFT）研究了光气（COCl2）在完美、缺陷（S-和se -空位）和过渡金属掺杂（TMs: Pd、Hf、Ta、W、Re、Os、Ir和Au） PtSSe单层上的吸附行为、电子和气感特性。纯PtSSe单层膜对光气的物理吸附具有吸附距离长、吸附能小、电荷转移少的特点。构建S-和se空位增强了PtSSe对光气的敏感性，但仍保持物理吸附性质。此外，引入Pd、Hf、Ta、W、Re、Ir等杂质后，PtSSe对COCl2的吸附稳定性进一步提高。大的吸附能和高的电荷转移表明，COCl2的吸附机制已转化为化学吸附。此外，大的气体响应和合适的恢复时间表明，重掺杂Janus PtSSe单层可以作为室温下高灵敏度的可重复使用的COCl2气体传感器。这些结果为能够检测高毒性COCl2气体的气体传感器的设计提供了见解。

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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