PMID- 27973847
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180205
LR  - 20180205
IS  - 1948-7185 (Electronic)
IS  - 1948-7185 (Linking)
VI  - 8
IP  - 1
DP  - 2017 Jan 5
TI  - Photoabsorption Tolerance of Intrinsic Point Defects and Oxidation in Black 
      Phosphorus Quantum Dots.
PG  - 161-166
LID - 10.1021/acs.jpclett.6b02486 [doi]
AB  - Black phosphorus quantum dots (BPQDs) exhibit excellent optical and photothermal 
      properties and promising applications in optoelectronics and biomedicine. 
      However, various intrinsic structural defects and oxidation are nearly 
      unavoidable in preparation of BPQDs and how they affect the electronic and 
      optical properties remains unclear. Here, by employing time-dependent density 
      functional theory, we reveal that there are two types of photoabsorption in BPQDs 
      for both point defects and oxidation. A close structure-absorption relation is 
      unraveled: BPQDs are defect-tolerant and show excellent photoabsorption as long 
      as the coordination number (CN) of defective P atoms is 3. By contrast, the 
      unsaturated or oversaturated P atoms with CN  not equal 3 create in-gap-states (IGSs) and 
      completely quench the optical absorption. An effective way to eliminate the IGSs 
      and repair the photoabsorption of defective BPQDs via sufficient hydrogen 
      passivation is further proposed.
FAU - Niu, Xianghong
AU  - Niu X
AUID- ORCID: 0000-0001-6475-8839
AD  - Department of Physics, Southeast University , Nanjing, 211189, China.
FAU - Shu, Huabing
AU  - Shu H
AUID- ORCID: 0000-0001-9278-185X
AD  - Department of Physics, Southeast University , Nanjing, 211189, China.
FAU - Li, Yunhai
AU  - Li Y
AUID- ORCID: 0000-0003-4692-8114
AD  - Department of Physics, Southeast University , Nanjing, 211189, China.
FAU - Wang, Jinlan
AU  - Wang J
AUID- ORCID: 0000-0002-4529-874X
AD  - Department of Physics, Southeast University , Nanjing, 211189, China.
LA  - eng
PT  - Journal Article
DEP - 20161216
PL  - United States
TA  - J Phys Chem Lett
JT  - The journal of physical chemistry letters
JID - 101526034
EDAT- 2016/12/16 06:00
MHDA- 2016/12/16 06:01
CRDT- 2016/12/16 06:00
PHST- 2016/12/16 06:00 [pubmed]
PHST- 2016/12/16 06:01 [medline]
PHST- 2016/12/16 06:00 [entrez]
AID - 10.1021/acs.jpclett.6b02486 [doi]
PST - ppublish
SO  - J Phys Chem Lett. 2017 Jan 5;8(1):161-166. doi: 10.1021/acs.jpclett.6b02486. Epub 
      2016 Dec 16.