Adsorption Induced Indirect-to-Direct Band Gap Transition in Monolayer Blue Phosphorus

Xu, Wangping; Zhao, Jinzhu; Xu, Hu

2018-07-12

10.1021/acs.jpcc.8b05125

Journal of Physical Chemistry C   影响因子和分区

1932-7447

In this work, we systematically studied adsorption induced indirect-to-direct band gap transition in monolayer blue phosphorus from first-principles calculations by combining one-shot GW approximation and the Bethe-Salpeter equation. Our results revealed that surface adsorption (i.e., O-2, -OH, -COOH, and -CN) strongly modifies the conduction and valence band edges, resulting in an indirect-to-direct band gap transition. More importantly, the direct band gap can be dramatically tuned by either the in-plane strain or the coverage ratio of adsorbates, which enables monolayer blue phosphorus to efficiently adsorb visible light. The mechanism of strain effect and surface adsorption on band gap tuning was deeply discussed. Moreover, our results clearly showed that the adsorbates have an important influence on the exciton binding energies (EBE), while the coverage of adsorbates play a crucial role in the linear scaling behavior between EBE and quasi-particle band gap. Our findings suggest that monolayer blue phosphorus has potential applications in electro-optical devices.

SCI ; EI

英语

第一 ; 通讯

Basic Research Program of Science, Technology, and Innovation Commission of Shenzhen Municipality[JCYJ20160531190054083] ; Basic Research Program of Science, Technology, and Innovation Commission of Shenzhen Municipality[JCYJ20170412154426330]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000439003600082

AMER CHEMICAL SOC

20182505333544

Adsorbates ; Adsorption ; Binding energy ; Calculations ; Monolayers ; Phosphorus ; Strain

Physical Chemistry:801.4 ; Chemical Operations:802.3 ; Chemical Products Generally:804 ; Mathematics:921 ; Materials Science:951

Web of Science

Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Xu, Wangping,Zhao, Jinzhu,Xu, Hu. Adsorption Induced Indirect-to-Direct Band Gap Transition in Monolayer Blue Phosphorus[J]. Journal of Physical Chemistry C,2018,122(27):15792-15798.

Xu, Wangping,Zhao, Jinzhu,&Xu, Hu.(2018).Adsorption Induced Indirect-to-Direct Band Gap Transition in Monolayer Blue Phosphorus.Journal of Physical Chemistry C,122(27),15792-15798.

Xu, Wangping,et al."Adsorption Induced Indirect-to-Direct Band Gap Transition in Monolayer Blue Phosphorus".Journal of Physical Chemistry C 122.27(2018):15792-15798.