PMID- 27550051
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160823
LR  - 20200930
IS  - 1931-7573 (Print)
IS  - 1556-276X (Electronic)
IS  - 1556-276X (Linking)
VI  - 11
IP  - 1
DP  - 2016 Dec
TI  - Electronic Structures of Silicene Nanoribbons: Two-Edge-Chemistry Modification 
      and First-Principles Study.
PG  - 371
LID - 10.1186/s11671-016-1584-5 [doi]
LID - 371
AB  - In this paper, we investigate the structural and electronic properties of zigzag 
      silicene nanoribbons (ZSiNRs) with edge-chemistry modified by H, F, OH, and O, 
      using the ab initio density functional theory method and local spin-density 
      approximation. Three kinds of spin polarized configurations are considered: 
      nonspin polarization (NM), ferromagnetic spin coupling for all electrons (FM), 
      ferromagnetic ordering along each edge, and antiparallel spin orientation between 
      the two edges (AFM). The H, F, and OH groups modified 8-ZSiNRs have the AFM 
      ground state. The directly edge oxidized (O1) ZSiNRs yield the same energy and 
      band structure for NM, FM, and AFM configurations, owning to the same s p (2) 
      hybridization. And replacing the Si atoms on the two edges with O atoms (O2) 
      yields FM ground state. The edge-chemistry-modified ZSiNRs all exhibit metallic 
      band structures. And the modifications introduce special edge state strongly 
      localized at the Si atoms in the edge, except for the O1 form. The modification 
      of the zigzag edges of silicene nanoribbons is a key issue to apply the silicene 
      into the field effect transistors (FETs) and gives more necessity to better 
      understand the experimental findings.
FAU - Yao, Yin
AU  - Yao Y
AD  - Department of Physics and Institute for Structure and Function, Chongqing 
      University, Chongqing, People's Republic of China.
FAU - Liu, Anping
AU  - Liu A
AD  - Department of Environmental Physics, Chongqing University, Chongqing, 24105, 
      People's Republic of China. liuanping@cqu.edu.cn.
FAU - Bai, Jianhui
AU  - Bai J
AD  - Department of Physics and Institute for Structure and Function, Chongqing 
      University, Chongqing, People's Republic of China.
FAU - Zhang, Xuanmei
AU  - Zhang X
AD  - Department of Physics and Institute for Structure and Function, Chongqing 
      University, Chongqing, People's Republic of China.
FAU - Wang, Rui
AU  - Wang R
AD  - Department of Physics and Institute for Structure and Function, Chongqing 
      University, Chongqing, People's Republic of China.
LA  - eng
PT  - Journal Article
PT  - Review
DEP - 20160822
PL  - United States
TA  - Nanoscale Res Lett
JT  - Nanoscale research letters
JID - 101279750
PMC - PMC4993729
OTO - NOTNLM
OT  - Density functional theory
OT  - Electronic structure
OT  - Localized edge states
OT  - Silicene
EDAT- 2016/08/24 06:00
MHDA- 2016/08/24 06:01
PMCR- 2016/08/22
CRDT- 2016/08/24 06:00
PHST- 2016/05/17 00:00 [received]
PHST- 2016/08/12 00:00 [accepted]
PHST- 2016/08/24 06:00 [entrez]
PHST- 2016/08/24 06:00 [pubmed]
PHST- 2016/08/24 06:01 [medline]
PHST- 2016/08/22 00:00 [pmc-release]
AID - 10.1186/s11671-016-1584-5 [pii]
AID - 1584 [pii]
AID - 10.1186/s11671-016-1584-5 [doi]
PST - ppublish
SO  - Nanoscale Res Lett. 2016 Dec;11(1):371. doi: 10.1186/s11671-016-1584-5. Epub 2016 
      Aug 22.