Crystal lattice and electronic and transport properties of Janus ZrSiSZ 2 (Z = N, P, As) monolayers by first-principles investigations.

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العنوان:	Crystal lattice and electronic and transport properties of Janus ZrSiSZ 2 (Z = N, P, As) monolayers by first-principles investigations.
المؤلفون:	Anh NPQ; Faculty of Electrical, Electronics and Materials Technology, University of Sciences, Hue University Hue 530000 Vietnam., Hiep NT; Institute of Research and Development, Duy Tan University Da Nang 550000 Vietnam.; Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam., Lu DV; Faculty of Physics, The University of Danang - University of Science and Education Da Nang 550000 Vietnam., Nguyen CQ; Institute of Research and Development, Duy Tan University Da Nang 550000 Vietnam.; Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam., Hieu NN; Institute of Research and Development, Duy Tan University Da Nang 550000 Vietnam.; Faculty of Natural Sciences, Duy Tan University Da Nang 550000 Vietnam., Vi VTT; Faculty of Basic Sciences, University of Medicine and Pharmacy, Hue University Hue 530000 Vietnam vothituyetvi@hueuni.edu.vn.
المصدر:	Nanoscale advances [Nanoscale Adv] 2023 Oct 24; Vol. 5 (23), pp. 6705-6713. Date of Electronic Publication: 2023 Oct 24 (Print Publication: 2023).
نوع المنشور:	Journal Article
اللغة:	English
بيانات الدورية:	Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101738708 Publication Model: eCollection Cited Medium: Internet ISSN: 2516-0230 (Electronic) Linking ISSN: 25160230 NLM ISO Abbreviation: Nanoscale Adv Subsets: PubMed not MEDLINE
أسماء مطبوعة:	Original Publication: Cambridge : Royal Society of Chemistry, [2019]-
مستخلص:	From the extending requirements for using innovative materials in advanced technologies, it is necessary to explore new materials for relevant applications. In this work, we design new two-dimensional (2D) Janus ZrSiSZ 2 (Z = N, P, As) monolayers and investigate their crystal lattice and dynamic stability by using density functional theory investigations. The two stable structures of ZrSiSP 2 and ZrSiSAs 2 are then systematically examined for thermal, energetic, and mechanical stability, and electronic and transport properties. The calculation results demonstrate that both the ZrSiSP 2 and ZrSiSAs 2 monolayers have good thermal stability at room temperature and high energetic/mechanical stabilities for experimental synthesis. The studied structures are found to be in-direct semiconductors. Specifically, with moderate band-gap energies of 1.04 to 1.29 eV for visible light absorption, ZrSiSP 2 and ZrSiSAs 2 can be considered potential candidates for photovoltaic applications. The applied biaxial strains and external electric fields slightly change the band-gap energies of the monolayers. We also calculate the carrier mobilities for the transport properties based on the deformation potential method. Due to the lower effective masses, the carrier mobilities in the x direction are higher than those in the y direction. The carrier mobilities of the ZrSiSP 2 and ZrSiSAs 2 monolayers are anisotropic not only in transport directions but also for the electrons and holes. We believe that the results of our work may stimulate further studies to explore more new 2D Janus monolayers with novel properties of the MA 2 Z 4 family materials. Competing Interests: There are no conflicts of interest to declare. (This journal is © The Royal Society of Chemistry.)
References:	Science. 2004 Oct 22;306(5696):666-9. (PMID: 15499015) Nanoscale. 2018 Aug 30;10(34):16169-16177. (PMID: 30118120) J Phys Condens Matter. 2019 Oct 30;31(43):435501. (PMID: 31266000) Chem Soc Rev. 2021 Oct 4;50(19):10983-11031. (PMID: 34617521) ACS Nano. 2019 Nov 26;13(11):13354-13364. (PMID: 31613091) ACS Mater Au. 2021 May 24;1(1):6-36. (PMID: 36855615) Nat Commun. 2013;4:1443. (PMID: 23385588) Phys Chem Chem Phys. 2023 Mar 22;25(12):8779-8788. (PMID: 36912122) Phys Chem Chem Phys. 2017 Sep 13;19(35):23942-23950. (PMID: 28808705) J Am Chem Soc. 2018 Jun 27;140(25):7748-7759. (PMID: 29788720) ACS Nano. 2020 Apr 28;14(4):3896-3906. (PMID: 32150384) Nanomaterials (Basel). 2021 Feb 24;11(3):. (PMID: 33668165) J Chem Phys. 2010 Apr 21;132(15):154104. (PMID: 20423165) Science. 2020 Aug 7;369(6504):670-674. (PMID: 32764066) Adv Sci (Weinh). 2020 Apr 08;7(11):2000058. (PMID: 32537415) Adv Mater. 2018 Apr;30(15):e1706347. (PMID: 29430788) Dalton Trans. 2023 Jun 20;52(24):8322-8331. (PMID: 37256612) Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186. (PMID: 9984901) ACS Nano. 2019 Aug 27;13(8):8491-8494. (PMID: 31454866) Nat Commun. 2020 Feb 27;11(1):1088. (PMID: 32107389) Nanoscale. 2020 Feb 14;12(6):3535-3559. (PMID: 32003390) ACS Nano. 2017 Aug 22;11(8):8192-8198. (PMID: 28771310) Phys Rev Lett. 1996 Oct 28;77(18):3865-3868. (PMID: 10062328) Nanomaterials (Basel). 2022 Nov 05;12(21):. (PMID: 36364680)
تواريخ الأحداث:	Date Created: 20231129 Latest Revision: 20231201
رمز التحديث:	20240829
مُعرف محوري في PubMed:	PMC10662022
DOI:	10.1039/d3na00631j
PMID:	38024315
قاعدة البيانات:	MEDLINE

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تدمد:	2516-0230
DOI:	10.1039/d3na00631j