{"title":"Phase transition impact on electronic and optical properties of Fe-doped MoSe2 monolayer via N2O adsorption","authors":"Neha Mishra , Bramha P. Pandey , Brijesh Kumar , Santosh Kumar","doi":"10.1016/j.spmi.2021.107083","DOIUrl":null,"url":null,"abstract":"<div><p><span>Electronic and optical properties of Fe-doped MoSe</span><sub>2</sub> monolayer with (without) N<sub>2</sub><span>O gas adsorption are reported in this paper. The impact of N</span><sub>2</sub>O 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 N<sub>2</sub>O/Fe-doped MoSe<sub>2</sub> ML followed by charge transfer of 8.00e for the electronic property. Similarly, for Fe-doping on MoSe<sub>2</sub> ML a phase transition from semiconducting to metallic (2H →1T) behavior, is displayed from the band structure analysis. Later, after N<sub>2</sub><span>O 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 MoSe</span><sub>2</sub> ML, to 4.12 eV for Fe–MoSe<sub>2</sub> ML and 4.06 eV for N<sub>2</sub>O/Fe-doped MoSe<sub>2</sub> ML post gas adsorption respectively. Further, the imaginary part (ε<sub>2</sub>) of dielectric constant is shifted from 2.38 to 6.83 arbitrary unit (a.u.) from pristine to N<sub>2</sub>O/Fe-doped MoSe<sub>2</sub><span><span><span> 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 </span>density of states plots. This increases its utility to be used for different </span>photovoltaic applications such as photo detectors and display devices.</span></p></div>","PeriodicalId":22044,"journal":{"name":"Superlattices and Microstructures","volume":null,"pages":null},"PeriodicalIF":3.3000,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Superlattices and Microstructures","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0749603621002810","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
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.
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