{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T01:26:30Z","timestamp":1781832390181,"version":"3.54.5"},"reference-count":43,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T00:00:00Z","timestamp":1773446400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Key scientific research projects in higher education institutions in Henan Province","award":["24A140028"],"award-info":[{"award-number":["24A140028"]}]},{"name":"Funding scheme for young backbone teachers of Henan Province","award":["2023GGJS109"],"award-info":[{"award-number":["2023GGJS109"]}]},{"DOI":"10.13039\/501100006407","name":"Natural Science Foundation of Henan Province","doi-asserted-by":"publisher","award":["232300421219"],"award-info":[{"award-number":["232300421219"]}],"id":[{"id":"10.13039\/501100006407","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006407","name":"Natural Science Foundation of Henan Province","doi-asserted-by":"publisher","award":["252300423539"],"award-info":[{"award-number":["252300423539"]}],"id":[{"id":"10.13039\/501100006407","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>To overcome the physical constraints during the miniaturization of conventional semiconductor devices, spintronics is playing an increasingly prominent role. The Rashba effect, characterized by spin\u2013momentum locking, has emerged as a promising solution to address challenges. Two-dimensional (2D) Janus transition metal dichalcogenides (TMDCs) break spatial inversion symmetry, creating favorable conditions for the Rashba effect. Based on first-principles calculations, 2D Janus materials XMoYZ2 (X = S\/Se\/Te; Y = Si\/Ge; Z = N\/P) were investigated, with strain, external electric field and charge doping employed to modulate the Rashba effect. The strain results reveal that the Rashba constants of XMoYZ2 increase significantly with compressive strain. Specifically, after applying uniaxial strain, the Rashba constant of TeMoSiP2 is enhanced to ~2.2 times its initial value. Compressive strain reduces atomic spacing, enhances orbital overlap, and increases spin\u2013orbit coupling (SOC) strength. All the TeMoYZ2 materials exhibit significant anisotropy under uniaxial strain, which is favorable for spin-oriented transport. SeMoGeP2 shows an almost linear Rashba constant\u2013electric field correlation, while TeMoGeP2 and TeMoSiP2 show non-monotonic variation. The Rashba constant of TeMoSiP2 can be enhanced to ~2.7 times its intrinsic value under either positive or negative applied electric fields. Charge doping induces negligible changes in the SOC effect. Finally, the optical absorption properties of TeMoGeP2, TeMoSiN2, and TeMoSiP2 were investigated. This study clarifies the mechanism underlying the enhancement of Rashba constants in XMoYZ2 materials, enriching the research landscape of spintronics.<\/jats:p>","DOI":"10.3390\/nano16060358","type":"journal-article","created":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T11:13:14Z","timestamp":1773659594000},"page":"358","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Enhanced Rashba Effect and Optical Absorption in 2D Janus XMoYZ2 (X = S\/Se\/Te; Y = Si\/Ge; Z = N\/P): A First-Principles Study"],"prefix":"10.3390","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-2229-739X","authenticated-orcid":false,"given":"Xiaochuan","family":"Liu","sequence":"first","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2527-0325","authenticated-orcid":false,"given":"Meng","family":"Li","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ningru","family":"Shang","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peng","family":"Guo","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongyue","family":"Song","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Zhao","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8258-9901","authenticated-orcid":false,"given":"Lin","family":"Li","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4156-7543","authenticated-orcid":false,"given":"Jianjun","family":"Wang","sequence":"additional","affiliation":[{"name":"Zhengzhou Key Laboratory of Low-Dimensional Quantum Materials and Devices, School of Physics and Optoelectronic Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,3,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1038\/s41699-023-00410-3","article-title":"Unconventional Hidden Rashba Effects in Two-Dimensional InTe","volume":"7","author":"Lee","year":"2023","journal-title":"npj D Mater. Appl."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"163104","DOI":"10.1063\/5.0258804","article-title":"Two-Dimensional Rashba Semiconductors and Inversion-Asymmetric Topological Insulators in Monolayer Janus MAA\u2019ZxZ\u2019(4\u2212x) Family","volume":"126","author":"Wei","year":"2025","journal-title":"Appl. Phys. Lett."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2944","DOI":"10.1038\/ncomms3944","article-title":"Spin-to-Charge Conversion Using Rashba Coupling at the Interface between Non-Magnetic Materials","volume":"4","author":"Vila","year":"2013","journal-title":"Nat. Commun."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1038\/nmat4360","article-title":"New Perspectives for Rashba Spin\u2013Orbit Coupling","volume":"14","author":"Manchon","year":"2015","journal-title":"Nat. Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"17247","DOI":"10.1039\/D4NR04601C","article-title":"Rashba Effect Modulation in Two-Dimensional A2B2Te6 (A = Sb, Bi; B = Si, Ge) Materials via Charge Transfer","volume":"17","author":"Wu","year":"2025","journal-title":"Nanoscale"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"642","DOI":"10.1038\/s42254-022-00490-y","article-title":"Rashba-like Physics in Condensed Matter","volume":"4","author":"Bihlmayer","year":"2022","journal-title":"Nat. Rev. Phys."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"L241403","DOI":"10.1103\/PhysRevB.109.L241403","article-title":"Emergence of Radial Rashba Spin-Orbit Fields in Twisted van Der Waals Heterostructures","volume":"109","author":"Frank","year":"2024","journal-title":"Phys. Rev. B"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1909","DOI":"10.1038\/s41598-018-37967-9","article-title":"Spin-Momentum Locked Spin Manipulation in a Two-Dimensional Rashba System","volume":"9","author":"Kohda","year":"2019","journal-title":"Sci. Rep."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s42005-024-01932-y","article-title":"Rashba Spin-Splitting Driven Inverse Spin Hall Effect in MnBi2Te4","volume":"8","author":"Guo","year":"2025","journal-title":"Commun. Phys."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"115423","DOI":"10.1103\/PhysRevB.101.115423","article-title":"Gap States and Valley-Spin Filtering in Transition Metal Dichalcogenide Monolayers","volume":"101","author":"Kais","year":"2020","journal-title":"Phys. Rev. B"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"2002117","DOI":"10.1002\/adma.202002117","article-title":"Rashba Effect in Functional Spintronic Devices","volume":"32","author":"Koo","year":"2020","journal-title":"Adv. Mater."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"17854","DOI":"10.1039\/C6NR04235J","article-title":"Nonlinear Rashba Spin Splitting in Transition Metal Dichalcogenide Monolayers","volume":"8","author":"Cheng","year":"2016","journal-title":"Nanoscale"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"203501","DOI":"10.1063\/1.5125303","article-title":"Tunable giant Rashba-type spin splitting in PtSe2\/MoSe2 heterostructure","volume":"115","author":"Xiang","year":"2019","journal-title":"Appl. Phys. Lett."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"31919","DOI":"10.1021\/acsomega.1c04680","article-title":"Two-Dimensional Janus Antimony Selenium Telluride with Large Rashba Spin Splitting and High Electron Mobility","volume":"6","author":"Zhang","year":"2021","journal-title":"ACS Omega"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"6388","DOI":"10.1039\/D0RA00674B","article-title":"Tunable Rashba Spin Splitting in Janus Transition-Metal Dichalcogenide Monolayers via Charge Doping","volume":"10","author":"Chen","year":"2020","journal-title":"RSC Adv."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"165436","DOI":"10.1103\/PhysRevB.101.165436","article-title":"Influence of Interface Induced Valley-Zeeman and Spin-Orbit Couplings on Transport in Heterostructures of Graphene on WSe2","volume":"101","author":"Zubair","year":"2020","journal-title":"Phys. Rev. B"},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"115757","DOI":"10.1016\/j.physe.2023.115757","article-title":"Giant Quantum Capacitance and Rashba Splitting in Tellurene Bilayer Derivatives","volume":"152","author":"Rani","year":"2023","journal-title":"Physica E"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"3503","DOI":"10.1021\/jacs.0c12809","article-title":"What Dictates Rashba Splitting in 2D van Der Waals Heterobilayers","volume":"143","author":"Gupta","year":"2021","journal-title":"J. Am. Chem. Soc."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"220901","DOI":"10.1063\/5.0212170","article-title":"Promises and Technological Prospects of Two-Dimensional Rashba Materials","volume":"135","author":"Bordoloi","year":"2024","journal-title":"Appl. Phys."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"113611","DOI":"10.1016\/j.physe.2019.113611","article-title":"Electric Field-Induced Anisotropic Rashba Splitting in Two-Dimensional Tungsten Dichalcogenides WX2 (X: S, Se, Te): A First-Principles Study","volume":"114","author":"Affandi","year":"2019","journal-title":"Physica E"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"115304","DOI":"10.1103\/PhysRevB.109.115304","article-title":"Valley Polarization and Photocurrent Generation in Transition Metal Dichalcogenide Alloy MoS2xSe2(1\u2212x)","volume":"109","author":"Nayak","year":"2024","journal-title":"Phys. Rev. B"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"116012","DOI":"10.1016\/j.physe.2024.116012","article-title":"Electronic, Rashba and Photocatalytic Properties of Janus XMoYZ2 (X = S, Se, Te; Y = Si, Ge and Z = N, P) Monolayers","volume":"163","author":"Zamanian","year":"2024","journal-title":"Physica E"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"075435","DOI":"10.1103\/PhysRevB.104.075435","article-title":"Spin Hall Effect in the Monolayer Janus Compound MoSSe Enhanced by Rashba Spin-Orbit Coupling","volume":"104","author":"Yu","year":"2021","journal-title":"Phys. Rev. B"},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1038\/s41699-020-00180-2","article-title":"Unveiling Giant Hidden Rashba Effects in Two-Dimensional Si2Bi2","volume":"4","author":"Lee","year":"2020","journal-title":"npj 2D Mater. Appl."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"485306","DOI":"10.1088\/0953-8984\/27\/48\/485306","article-title":"Spin-Orbit-Induced Gap Modification in Buckled Honeycomb XBi and XBi3 (X = B, Al, Ga, and In) Sheets","volume":"27","author":"Freitas","year":"2015","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"165429","DOI":"10.1103\/PhysRevB.100.165429","article-title":"Anisotropic Rashba Effect and Charge and Spin Currents in Monolayer BiTeI by Controlling Symmetry","volume":"100","author":"Zhang","year":"2019","journal-title":"Phys. Rev. B"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"152465","DOI":"10.1016\/j.apsusc.2022.152465","article-title":"Asymmetric XMoSiN2 (X = S, Se, Te) Monolayers as Novel Promising 2D Materials for Nanoelectronics and Photovoltaics","volume":"585","author":"Sibatov","year":"2022","journal-title":"Appl. Surf. Sci."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"245405","DOI":"10.1103\/PhysRevB.105.245405","article-title":"Spin Hall Effect in Two-Dimensional InSe: Interplay between Rashba and Dresselhaus Spin-Orbit Couplings","volume":"105","author":"Farooq","year":"2022","journal-title":"Phys. Rev. B"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"114768","DOI":"10.1016\/j.physe.2021.114768","article-title":"Stacking-Dependent Rashba Spin-Splitting in Janus Bilayer Transition Metal Dichalcogenides: The Role of in-Plane Strain and out-of-Plane Electric Field","volume":"132","author":"Rezavand","year":"2021","journal-title":"Physica E"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1039\/C6CP06015C","article-title":"Ideal strength and strain engineering of the Rashba effect in two-dimensional BiTeBr","volume":"19","author":"Andrews","year":"2017","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"235404","DOI":"10.1103\/PhysRevB.97.235404","article-title":"Intrinsic and Anisotropic Rashba Spin Splitting in Janus Transition-Metal Dichalcogenide Monolayers","volume":"97","author":"Hu","year":"2018","journal-title":"Phys. Rev. B"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"165444","DOI":"10.1103\/PhysRevB.95.165444","article-title":"Giant Tunable Rashba Spin Splitting in a Two-Dimensional BiSb Monolayer and in BiSb\/AlN Heterostructures","volume":"95","author":"Singh","year":"2017","journal-title":"Phys. Rev. B"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"110005","DOI":"10.1016\/j.matdes.2021.110005","article-title":"Strain-Controlled Rashba Spin-Orbit Coupling Effect in SnS and SnSe Monolayers","volume":"209","author":"Su","year":"2021","journal-title":"Mater. Des."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"670","DOI":"10.1126\/science.abb7023","article-title":"Chemical vapor deposition of layered two-dimensional MoSi2N4 materials","volume":"369","author":"Hong","year":"2020","journal-title":"Science"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"1805417","DOI":"10.1002\/adma.201805417","article-title":"Strain Engineering of 2D Materials: Issues and Opportunities at the Interface","volume":"31","author":"Dai","year":"2019","journal-title":"Adv. Mater."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","article-title":"Generalized Gradient Approximation Made Simple","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"17953","DOI":"10.1103\/PhysRevB.50.17953","article-title":"Projector Augmented-Wave Method","volume":"50","year":"1994","journal-title":"Phys. Rev. B"},{"key":"ref_39","first-page":"3341","article-title":"Molecular Charge Distributions and Chemical Binding","volume":"46","author":"Bader","year":"1967","journal-title":"Chem. Phys."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"353001","DOI":"10.1088\/1361-648X\/acd831","article-title":"Implementation Strategies in Phonopy and Phono3py","volume":"35","author":"Togo","year":"2023","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1103\/RevModPhys.73.515","article-title":"Phonons and Related Crystal Properties from Density-Functional Perturbation Theory","volume":"73","author":"Baroni","year":"2001","journal-title":"Rev. Mod. Phys."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.scriptamat.2015.07.021","article-title":"First Principles Phonon Calculations in Materials Science","volume":"108","author":"Togo","year":"2015","journal-title":"Scr. Mater."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"033002","DOI":"10.1088\/2516-1075\/ac78b3","article-title":"The Physical Significance of Imaginary Phonon Modes in Crystals","volume":"4","author":"Pallikara","year":"2022","journal-title":"Electron. Struct."}],"container-title":["Nanomaterials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/6\/358\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,16]],"date-time":"2026-03-16T11:57:31Z","timestamp":1773662251000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2079-4991\/16\/6\/358"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,14]]},"references-count":43,"journal-issue":{"issue":"6","published-online":{"date-parts":[[2026,3]]}},"alternative-id":["nano16060358"],"URL":"https:\/\/doi.org\/10.3390\/nano16060358","relation":{},"ISSN":["2079-4991"],"issn-type":[{"value":"2079-4991","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,14]]}}}