{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T22:04:33Z","timestamp":1790805873511,"version":"4.1.0"},"reference-count":45,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2025,5,30]],"date-time":"2025-05-30T00:00:00Z","timestamp":1748563200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Fundamental Research Funds for the Central Universities","award":["2232022A-11"],"award-info":[{"award-number":["2232022A-11"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["CUSF-DH-D-2022074"],"award-info":[{"award-number":["CUSF-DH-D-2022074"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["2024M750694"],"award-info":[{"award-number":["2024M750694"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["21ZR1402200"],"award-info":[{"award-number":["21ZR1402200"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["2232022A-11"],"award-info":[{"award-number":["2232022A-11"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["CUSF-DH-D-2022074"],"award-info":[{"award-number":["CUSF-DH-D-2022074"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["2024M750694"],"award-info":[{"award-number":["2024M750694"]}]},{"name":"Fundamental Research Funds for the Central Universities","award":["21ZR1402200"],"award-info":[{"award-number":["21ZR1402200"]}]},{"name":"China Postdoctoral Science Foundation","award":["2232022A-11"],"award-info":[{"award-number":["2232022A-11"]}]},{"name":"China Postdoctoral Science Foundation","award":["CUSF-DH-D-2022074"],"award-info":[{"award-number":["CUSF-DH-D-2022074"]}]},{"name":"China Postdoctoral Science Foundation","award":["2024M750694"],"award-info":[{"award-number":["2024M750694"]}]},{"name":"China Postdoctoral Science Foundation","award":["21ZR1402200"],"award-info":[{"award-number":["21ZR1402200"]}]},{"name":"Shanghai Supercomputer Center","award":["2232022A-11"],"award-info":[{"award-number":["2232022A-11"]}]},{"name":"Shanghai Supercomputer Center","award":["CUSF-DH-D-2022074"],"award-info":[{"award-number":["CUSF-DH-D-2022074"]}]},{"name":"Shanghai Supercomputer Center","award":["2024M750694"],"award-info":[{"award-number":["2024M750694"]}]},{"name":"Shanghai Supercomputer Center","award":["21ZR1402200"],"award-info":[{"award-number":["21ZR1402200"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Nanomaterials"],"abstract":"<jats:p>Research on two dimensional (2D) antiferromagnetic materials and heterobilayers is gaining prominence in spintronics. This study focuses on MPS3 monolayers and their van der Waals heterobilayers with GaN monolayers. We systematically investigated the structural stability, electronic properties, and magnetic characteristics of MPS3 (M = Mn, Fe, and Ni) monolayers via first-principles calculations, and explored their potential applications in optoelectronics and spintronics. Through phonon spectrum analysis, the dynamic stability of MPS3 monolayers was confirmed, and their bond lengths, charge distributions, and wide-bandgap semiconductor properties were analyzed in detail. In addition, the potential applications of MPS3 monolayers in UV detection were explored. Upon constructing the MPS3\/GaN heterobilayer structure, a significant reduction in the bandgap was observed, thereby expanding its potential applications in the visible light spectrum. The intrinsic antiferromagnetic nature of MPS3 monolayers was confirmed through calculations, with the magnetic moments of the magnetic atoms M being 4.560, 3.672, and 1.517, respectively. Moreover, the heterobilayer structures further enhanced the magnetic moments of these elements. The magnetic properties of MPS3 monolayers were further analyzed using spin-orbit coupling (SOC), confirming their magnetic anisotropy. These results provide a theoretical basis for the design of novel two-dimensional spintronic and optoelectronic devices based on MPS3.<\/jats:p>","DOI":"10.3390\/nano15110832","type":"journal-article","created":{"date-parts":[[2025,5,30]],"date-time":"2025-05-30T09:22:41Z","timestamp":1748596961000},"page":"832","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Tunable Electronic Bandgaps and Optical and Magnetic Properties in Antiferromagnetic MPS3\/GaN (M = Mn, Fe, and Ni) Heterobilayers"],"prefix":"10.3390","volume":"15","author":[{"given":"Shijian","family":"Tian","sequence":"first","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"},{"name":"College of Physics and Optoelectronic Engineering, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, No. 1, Sub-Lane Xiangshan, Xihu District, Hangzhou 310024, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Li","family":"Han","sequence":"additional","affiliation":[{"name":"College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Libo","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Physics and Optoelectronic Engineering, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, No. 1, Sub-Lane Xiangshan, Xihu District, Hangzhou 310024, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaixuan","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Physics and Optoelectronic Engineering, Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences, No. 1, Sub-Lane Xiangshan, Xihu District, Hangzhou 310024, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengjie","family":"Jiang","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jie","family":"Wang","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shiqi","family":"Lan","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xuyang","family":"Lv","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yichong","family":"Zhang","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aijiang","family":"Lu","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Huang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huaizhong","family":"Xing","sequence":"additional","affiliation":[{"name":"The College of Physics, Donghua University, Shanghai 201620, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoshuang","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,5,30]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"666","DOI":"10.1126\/science.1102896","article-title":"Electric Field Effect in Atomically Thin Carbon Films","volume":"306","author":"Novoselov","year":"2004","journal-title":"Science"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"120901","DOI":"10.1063\/5.0235472","article-title":"Thin films as practical quantum materials: A status quo and beyond","volume":"12","author":"Ha","year":"2024","journal-title":"APL Mater."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1146\/annurev-conmatphys-031016-025404","article-title":"Quantum-Matter Heterostructures","volume":"8","author":"Boschker","year":"2017","journal-title":"Annu. 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