Xiao-Sa Xiao, You Xie, Li-Mei Hao, Qi-Chao Liu, Yu Zou, Su-Fang Wang, Tao Zhang
{"title":"Janus moste -磷化硼异质结构的电子结构和光电性能的双轴应变工程","authors":"Xiao-Sa Xiao, You Xie, Li-Mei Hao, Qi-Chao Liu, Yu Zou, Su-Fang Wang, Tao Zhang","doi":"10.1016/j.micrna.2025.208191","DOIUrl":null,"url":null,"abstract":"<div><div>2D van der Waals heterostructures (vdWHs) combining Janus transition metal dichalcogenides with boron phosphide (BP) demonstrate exceptional potential for next-generation optoelectronics. Through first-principles calculations, we systematically investigate strain-tunable electronic properties and photovoltaic performance of two distinct Janus MoSTe/BP configurations: TeMoS/BP and SMoTe/BP vdWHs. Our results reveal that both vdWHs exhibit type-II band alignment with indirect bandgaps (1.38 eV for TeMoS/BP, 0.93 eV for SMoTe/BP), transitioning to type-I semiconductor in TeMoS/BP under >4 % tensile strain. Biaxial strain (−6 % to +6 %) induces significant spectral modulation: tensile strain causes 15–40 nm visible-range blueshifts with optical absorptivity reduction (12–28 %), while compressive strain induces 20–35 nm redshifts accompanied by 18–32 % peak enhancement. The TeMoS/BP vdWH achieves high power conversion efficiency (PCE) of 21.2 % at +2 % strain through optimized band alignment and strong built-in field, outperforming SMoTe/BP's maximum PCE of 11.9 % at +6 % strain. These findings establish strain-engineered Janus heterostructures as viable platforms for tunable photovoltaics and broadband optoelectronics, providing critical insights for designing high-efficiency 2D material-based energy devices.</div></div>","PeriodicalId":100923,"journal":{"name":"Micro and Nanostructures","volume":"205 ","pages":"Article 208191"},"PeriodicalIF":3.0000,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Biaxial strain engineering of electronic structure and photovoltaic performance in Janus MoSTe-boron phosphide heterostructure\",\"authors\":\"Xiao-Sa Xiao, You Xie, Li-Mei Hao, Qi-Chao Liu, Yu Zou, Su-Fang Wang, Tao Zhang\",\"doi\":\"10.1016/j.micrna.2025.208191\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>2D van der Waals heterostructures (vdWHs) combining Janus transition metal dichalcogenides with boron phosphide (BP) demonstrate exceptional potential for next-generation optoelectronics. Through first-principles calculations, we systematically investigate strain-tunable electronic properties and photovoltaic performance of two distinct Janus MoSTe/BP configurations: TeMoS/BP and SMoTe/BP vdWHs. Our results reveal that both vdWHs exhibit type-II band alignment with indirect bandgaps (1.38 eV for TeMoS/BP, 0.93 eV for SMoTe/BP), transitioning to type-I semiconductor in TeMoS/BP under >4 % tensile strain. Biaxial strain (−6 % to +6 %) induces significant spectral modulation: tensile strain causes 15–40 nm visible-range blueshifts with optical absorptivity reduction (12–28 %), while compressive strain induces 20–35 nm redshifts accompanied by 18–32 % peak enhancement. The TeMoS/BP vdWH achieves high power conversion efficiency (PCE) of 21.2 % at +2 % strain through optimized band alignment and strong built-in field, outperforming SMoTe/BP's maximum PCE of 11.9 % at +6 % strain. These findings establish strain-engineered Janus heterostructures as viable platforms for tunable photovoltaics and broadband optoelectronics, providing critical insights for designing high-efficiency 2D material-based energy devices.</div></div>\",\"PeriodicalId\":100923,\"journal\":{\"name\":\"Micro and Nanostructures\",\"volume\":\"205 \",\"pages\":\"Article 208191\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-04-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Micro and Nanostructures\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2773012325001207\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Micro and Nanostructures","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2773012325001207","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Biaxial strain engineering of electronic structure and photovoltaic performance in Janus MoSTe-boron phosphide heterostructure
2D van der Waals heterostructures (vdWHs) combining Janus transition metal dichalcogenides with boron phosphide (BP) demonstrate exceptional potential for next-generation optoelectronics. Through first-principles calculations, we systematically investigate strain-tunable electronic properties and photovoltaic performance of two distinct Janus MoSTe/BP configurations: TeMoS/BP and SMoTe/BP vdWHs. Our results reveal that both vdWHs exhibit type-II band alignment with indirect bandgaps (1.38 eV for TeMoS/BP, 0.93 eV for SMoTe/BP), transitioning to type-I semiconductor in TeMoS/BP under >4 % tensile strain. Biaxial strain (−6 % to +6 %) induces significant spectral modulation: tensile strain causes 15–40 nm visible-range blueshifts with optical absorptivity reduction (12–28 %), while compressive strain induces 20–35 nm redshifts accompanied by 18–32 % peak enhancement. The TeMoS/BP vdWH achieves high power conversion efficiency (PCE) of 21.2 % at +2 % strain through optimized band alignment and strong built-in field, outperforming SMoTe/BP's maximum PCE of 11.9 % at +6 % strain. These findings establish strain-engineered Janus heterostructures as viable platforms for tunable photovoltaics and broadband optoelectronics, providing critical insights for designing high-efficiency 2D material-based energy devices.