中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 合肥物质科学研究院
  3. 中国科学院合肥物质科学研究院
  4. 中科院固体物理研究所
Multifunctional Binary Monolayers GexPy: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting

文献类型：期刊论文

作者Li, Pengfei1,2; Zhang, Wei3; Li, Dongdong4; Liang, Changhao1,2; Zeng, Xiao Cheng3,5,6,7
刊名ACS APPLIED MATERIALS & INTERFACES
出版日期2018-06-13
卷号10期号:23页码:19897-19905
关键词two-dimensional semiconductor band structure ferromagnetism water splitting
ISSN号1944-8244
DOI10.1021/acsami.8b05655
通讯作者Liang, Changhao(chliang@issp.ac.cn) ; Zeng, Xiao Cheng(xzeng1@unl.edu)
英文摘要The most stable structures of two-dimensional GexPy and GexAsy monolayers with different stoichiometries (e.g., GeP, GeP2, and GeP3) are explored systematically through the combination of the particle-swarm optimization technique and density functional theory optimization. For GeP3, we show that the newly predicted most stable C2/m structure is 0.16 eV/atom lower in energy than the state-of-the-art P (3) over bar m1 structure reported previously (Nano Lett. 2017, 17, 1833). The computed electronic band structures suggest that all the stable and metastable monolayers of GexPy are semiconductors with highly tunable band gaps under the biaxial strain, allowing strain engineering of their band gaps within nearly the whole visible-light range. More interestingly, the hole doping can convert the C2/m GeP3 monolayer from nonmagnetic to ferromagnetic because of its unique valence band structure. For the GeP2 monolayer, the predicted most stable Pmc2(1) structure is a (quasi) direct-gap semiconductor that possesses a high electron mobility of similar to 800 cm(2) V-1 s(-1) along the k(a) direction, which is much higher than that of MoS2 (similar to 200 cm(2) s(-1)). More importantly, the Pmc2(1) GeP2 monolayer not only can serve as an n-type channel material in field-effect transistors but also can be an effective catalyst for splitting water.
WOS关键词SINGLE-LAYER MOS2 ; 1ST-PRINCIPLES CALCULATIONS ; ELECTRONIC-PROPERTIES ; CARRIER MOBILITY ; BERRYS PHASE ; GRAPHENE ; SEMICONDUCTOR ; CARBON ; NANOSHEETS ; NANOMATERIALS
资助项目National Basic Research Program of China[2014CB931704] ; National Natural Science Foundation of China (NSFC)[11604320] ; National Natural Science Foundation of China (NSFC)[51371166] ; National Natural Science Foundation of China (NSFC)[51571186] ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC)[DMR-1420645] ; UNL Holland Computing Center
WOS研究方向Science & Technology - Other Topics ; Materials Science
语种英语
WOS记录号WOS:000435525100068
出版者AMER CHEMICAL SOC
资助机构National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Basic Research Program of China ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; National Natural Science Foundation of China (NSFC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; US NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center ; UNL Holland Computing Center
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/37170]  
专题合肥物质科学研究院_中科院固体物理研究所
通讯作者Liang, Changhao; Zeng, Xiao Cheng
作者单位1.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Anhui, Peoples R China
2.Chinese Acad Sci, Anhui Key Lab Nanomat & Nanotechnol, Inst Solid State Phys, Hefei 230031, Anhui, Peoples R China
3.Beijing Univ Chem Technol, Beijing Adv Innovat Ctr Soft Matter Sci & Engn, Beijing 100029, Peoples R China
4.Hefei Univ Technol, Sch Sci & Engn Mat, Hefei 230009, Anhui, Peoples R China
5.Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA
6.Univ Nebraska, Dept Chem & Biomol Engn, Lincoln, NE 68588 USA
7.Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA
推荐引用方式
GB/T 7714		 Li, Pengfei,Zhang, Wei,Li, Dongdong,et al. Multifunctional Binary Monolayers GexPy: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting[J]. ACS APPLIED MATERIALS & INTERFACES,2018,10(23):19897-19905.
APA Li, Pengfei,Zhang, Wei,Li, Dongdong,Liang, Changhao,&Zeng, Xiao Cheng.(2018).Multifunctional Binary Monolayers GexPy: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting.ACS APPLIED MATERIALS & INTERFACES,10(23),19897-19905.
MLA Li, Pengfei,et al."Multifunctional Binary Monolayers GexPy: Tunable Band Gap, Ferromagnetism, and Photocatalyst for Water Splitting".ACS APPLIED MATERIALS & INTERFACES 10.23(2018):19897-19905.

入库方式： OAI收割

来源：合肥物质科学研究院

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。