Phase transition impact on electronic and optical properties of Fe-doped MoSe2 monolayer via N2O adsorption

IF 3.3 3区 物理与天体物理 Q2 PHYSICS, CONDENSED MATTER Superlattices and Microstructures Pub Date : 2021-12-01 DOI:10.1016/j.spmi.2021.107083
Neha Mishra , Bramha P. Pandey , Brijesh Kumar , Santosh Kumar
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引用次数: 6

Abstract

Electronic and optical properties of Fe-doped MoSe2 monolayer with (without) N2O gas adsorption are reported in this paper. The impact of N2O gas adsorption on both the properties (electronic, optical) is significantly observed as compared to their pristine MoSe2 monolayer (ML) counterpart. The adsorption energy (Eads) is −0.40 eV for N2O/Fe-doped MoSe2 ML followed by charge transfer of 8.00e for the electronic property. Similarly, for Fe-doping on MoSe2 ML a phase transition from semiconducting to metallic (2H →1T) behavior, is displayed from the band structure analysis. Later, after N2O gas adsorption, semiconducting (2H) behavior is regained due to high electron affinity of Fe-atom, as analyzed from its band structure. Moreover, the work function is modulated from 5.73 eV for pristine MoSe2 ML, to 4.12 eV for Fe–MoSe2 ML and 4.06 eV for N2O/Fe-doped MoSe2 ML post gas adsorption respectively. Further, the imaginary part (ε2) of dielectric constant is shifted from 2.38 to 6.83 arbitrary unit (a.u.) from pristine to N2O/Fe-doped MoSe2 ML, respectively. Noticeably, the refractive index is altered from 1.54 to 6.6 a.u. while absorption index is varied from 1.07 to 0.00 a.u. showing its potential ability to absorb light in the visible region. Lastly, this nature is again confirmed from orbital and molecular level interaction in total density of states plots. This increases its utility to be used for different photovoltaic applications such as photo detectors and display devices.

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通过N2O吸附,相变对fe掺杂MoSe2单层电子和光学性能的影响
本文报道了含(不含)N2O气体吸附的fe掺杂MoSe2单层膜的电子和光学性质。与原始的MoSe2单层(ML)相比,N2O气体吸附对两种性质(电子、光学)的影响显著。N2O/ fe掺杂MoSe2 ML的吸附能(Eads)为- 0.40 eV,电子性质的电荷转移量为8.00e。同样,从能带结构分析来看,fe掺杂在mose2ml上表现出从半导体到金属(2H→1T)的相变行为。随后,在N2O气体吸附后,由于fe原子的高电子亲和力,从其能带结构分析,半导体(2H)行为恢复。此外,气体吸附后的功函数从原始MoSe2 ML的5.73 eV调制到Fe-MoSe2 ML的4.12 eV和N2O/ fe掺杂MoSe2 ML的4.06 eV。此外,从原始到N2O/ fe掺杂MoSe2 ML,介电常数虚部(ε2)分别从2.38变为6.83任意单位(a.u)。值得注意的是,折射率从1.54到6.6 a.u.变化,而吸收指数从1.07到0.00 a.u.变化,表明其在可见光区域吸收光的潜在能力。最后,从总态密度图的轨道和分子水平相互作用中再次证实了这种性质。这增加了它的效用,用于不同的光伏应用,如光电探测器和显示设备。
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来源期刊
Superlattices and Microstructures
Superlattices and Microstructures 物理-物理:凝聚态物理
CiteScore
6.10
自引率
3.20%
发文量
35
审稿时长
2.8 months
期刊介绍: Micro and Nanostructures is a journal disseminating the science and technology of micro-structures and nano-structures in materials and their devices, including individual and collective use of semiconductors, metals and insulators for the exploitation of their unique properties. The journal hosts papers dealing with fundamental and applied experimental research as well as theoretical studies. Fields of interest, including emerging ones, cover: • Novel micro and nanostructures • Nanomaterials (nanowires, nanodots, 2D materials ) and devices • Synthetic heterostructures • Plasmonics • Micro and nano-defects in materials (semiconductor, metal and insulators) • Surfaces and interfaces of thin films In addition to Research Papers, the journal aims at publishing Topical Reviews providing insights into rapidly evolving or more mature fields. Written by leading researchers in their respective fields, those articles are commissioned by the Editorial Board. Formerly known as Superlattices and Microstructures, with a 2021 IF of 3.22 and 2021 CiteScore of 5.4
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