| Interpreting core-level spectra of oxidizing phosphorene: Theory and experiment | |
| Yang, Teng; Dong, Baojuan; Wang, Jizhang; Zhang, Zhidong; Guan, Jie; Kuntz, Kaci; Warren, Scott C.; Tomanek, David; tomanek@pa.msu.edu | |
| 2015 | |
| Source Publication | PHYSICAL REVIEW B
 |
| ISSN | 1098-0121 |
| Volume | 92Issue:12Pages:- |
| Abstract | We combine ab initio density functional theory calculations with the equivalent cores approximation to determine core-level binding-energy shifts at phosphorus sites caused by oxidation of phosphorene. We find that presence of oxygen increases the core-level binding energies of P atoms and expect binding-energy shifts of up to 6 eV in highly defective geometries. We have identified likely binding geometries of oxygen that help to interpret the observed core-level photoemission spectra in samples at different stages of oxidation and allow us to determine the fractions of specific local geometries. |
| description.department | [yang, teng ; dong, baojuan ; wang, jizhang ; zhang, zhidong ; guan, jie ; tomanek, david] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china ; [guan, jie ; tomanek, david] michigan state univ, dept phys & astron, e lansing, mi 48824 usa ; [kuntz, kaci ; warren, scott c.] univ n carolina, dept chem, chapel hill, nc 27599 usa ; [warren, scott c.] univ n carolina, dept appl phys sci, chapel hill, nc 27599 usa |
| Funding Organization | National Natural Science Foundation of China [51331006]; Key Research Program of Chinese Academy of Sciences [KGZD-EW-T06]; University of North Carolina Chapel Hill |
| Indexed By | sci |
| Language | 英语 |
| WOS ID | WOS:000360962300006 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/74926 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | tomanek@pa.msu.edu |
| Recommended Citation GB/T 7714 | Yang, Teng,Dong, Baojuan,Wang, Jizhang,et al. Interpreting core-level spectra of oxidizing phosphorene: Theory and experiment[J]. PHYSICAL REVIEW B,2015,92(12):-. |
| APA | Yang, Teng.,Dong, Baojuan.,Wang, Jizhang.,Zhang, Zhidong.,Guan, Jie.,...&tomanek@pa.msu.edu.(2015).Interpreting core-level spectra of oxidizing phosphorene: Theory and experiment.PHYSICAL REVIEW B,92(12),-. |
| MLA | Yang, Teng,et al."Interpreting core-level spectra of oxidizing phosphorene: Theory and experiment".PHYSICAL REVIEW B 92.12(2015):-. |
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