引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
过刊浏览    高级检索
本文已被:浏览 86次   下载 48  
分享到: 微信 更多
Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first-principles study
HuiWang
Author NameAffiliationE-mail
HuiWang School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu 611756, P.R. China wanghui@swjtu.edu.cn 
Abstract:
Black Arsenic–phosphorus (AsP) monolayer is a novel two-dimensional nanomaterial with the characteristics of modest direct bandgap and superhigh carrier mobility. However, little is known about how the surface adsorption affect the property of AsP monolayer. Motivated by this, we researched systematically the geometry, adsorption energy, magnetic moment and electronic structure of 11 different adatoms adsorbed on AsP monolayer using first-principles calculations. The adatoms used in this study, include light nonmetallic (C, N, O) adatoms, period-3 metal (Na, Mg, Al) adatoms and transition-metal (Ti, V, Cr, Mn, and Fe) adatoms. The adatoms cause an abundant variety of structural, magnetic and electronic properties. This study shows that AsP binds strongly with all adatoms under study and the adsorption energies in all systems are much stronger than that on the graphene, SiC, BN, or MoS2. The semiconductor property of AsP is impacted by the introduction of adsorbed atoms, which can induce mid-gap states or cause n-type doping. Moreover, the adatom adsorptions cause various spintronic characteristics: N-, Ti- and Fe- adsorbed AsP become bipolar semiconductors, while the Mn-decorated AsP becomes a bipolar spin-gapless semiconductor. Our results suggest a promising prospect of adatoms adsorbed AsP monolayers in the use of nanoelectronics and spintronics.
Key words:  AsP monolayer  Adsorption  Magnetism  Electronic properties  Spin polarization
FundProject:
Tuning structural, electronic, and magnetic properties of black-AsP monolayer by adatom adsorptions: A first-principles study
HuiWang
摘要:
Black Arsenic–phosphorus (AsP) monolayer is a novel two-dimensional nanomaterial with the characteristics of modest direct bandgap and superhigh carrier mobility. However, little is known about how the surface adsorption affect the property of AsP monolayer. Motivated by this, we researched systematically the geometry, adsorption energy, magnetic moment and electronic structure of 11 different adatoms adsorbed on AsP monolayer using first-principles calculations. The adatoms used in this study, include light nonmetallic (C, N, O) adatoms, period-3 metal (Na, Mg, Al) adatoms and transition-metal (Ti, V, Cr, Mn, and Fe) adatoms. The adatoms cause an abundant variety of structural, magnetic and electronic properties. This study shows that AsP binds strongly with all adatoms under study and the adsorption energies in all systems are much stronger than that on the graphene, SiC, BN, or MoS2. The semiconductor property of AsP is impacted by the introduction of adsorbed atoms, which can induce mid-gap states or cause n-type doping. Moreover, the adatom adsorptions cause various spintronic characteristics: N-, Ti- and Fe- adsorbed AsP become bipolar semiconductors, while the Mn-decorated AsP becomes a bipolar spin-gapless semiconductor. Our results suggest a promising prospect of adatoms adsorbed AsP monolayers in the use of nanoelectronics and spintronics.
关键词:  AsP monolayer  Adsorption  Magnetism  Electronic properties  Spin polarization
DOI:
分类号: