PMID- 32374305
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20200527
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 22
IP  - 20
DP  - 2020 May 28
TI  - Giant optical absorption and ferroelectric polarization of BiCoO(2)S perovskite 
      oxysulfide by first principles prediction.
PG  - 11382-11391
LID - 10.1039/d0cp00057d [doi]
AB  - Obtaining an ideal ferroelectric photovoltaic (FE-PV) material with a narrow 
      bandgap and a large ferroelectric polarization value can enable us to achieve 
      great practical FE-PV performance. By the introduction of sulfur into the 
      tetragonal BiCoO(3) perovskite with a C-type antiferromagnetic ordering, it is 
      found that the bandgap of BiCoO(2)S decreases significantly (about 1.2 eV) while 
      maintaining a large polarization value (about 1.86 C m(-2)) that is similar to 
      the value of 1.793 C m(-2) of BiCoO(3). Most noteworthy is that the optical 
      absorption of BiCoO(2)S is remarkably higher than those of BiCoO(3) and other 
      FE-PV materials. The decrease of the BiCoO(2)S bandgap originates from the 
      movement of Co 3d states to a low-energy position due to the reduction of the Co 
      ionicity when the less electronegative sulfur is introduced into BiCoO(3) to 
      substitute oxygen. The narrow bandgap and the high optical absorption of the 
      BiCoO(2)S films grown on different substrates are favorable for FE-PV 
      applications. In addition, the bandgap of BiCoO(2)S can be modulated by the 
      doping amount of sulfur, which can help us fabricate multilayer FE-PV devices 
      based on different bandgaps from different layers.
FAU - Wei, Lijing
AU  - Wei L
AD  - Key Laboratory of High-precision Computation and Application of Quantum Field 
      Theory of Hebei Province, College of Physics Science and Technology, Hebei 
      University, Baoding, 071002, P. R. China. jxguo@hbu.edu.cn btliu@hbu.edu.cn.
FAU - Li, Changliang
AU  - Li C
FAU - Guo, Jianxin
AU  - Guo J
FAU - Guan, Li
AU  - Guan L
FAU - Wang, Yinglong
AU  - Wang Y
FAU - Liu, Baoting
AU  - Liu B
LA  - eng
PT  - Journal Article
DEP - 20200506
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
SB  - IM
EDAT- 2020/05/07 06:00
MHDA- 2020/05/07 06:01
CRDT- 2020/05/07 06:00
PHST- 2020/05/07 06:00 [pubmed]
PHST- 2020/05/07 06:01 [medline]
PHST- 2020/05/07 06:00 [entrez]
AID - 10.1039/d0cp00057d [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2020 May 28;22(20):11382-11391. doi: 10.1039/d0cp00057d. 
      Epub 2020 May 6.