PMID- 35978048
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20220821
IS  - 2045-2322 (Electronic)
IS  - 2045-2322 (Linking)
VI  - 12
IP  - 1
DP  - 2022 Aug 17
TI  - Molecular engineering of several butterfly-shaped hole transport materials 
      containing dibenzo[b,d]thiophene core for perovskite photovoltaics.
PG  - 13954
LID - 10.1038/s41598-022-18469-1 [doi]
LID - 13954
AB  - Several butterfly-shaped materials composed of dibenzo[b,d]thiophene (DBT) and 
      dibenzo-dithiophene (DBT5) cores were designed as hole transporting materials 
      (HTMs) and their properties were studied by density functional theory (DFT) 
      computations for usage in mesoscopic n-i-p perovskite solar cells (PSCs). To 
      choose suitable HTMs, it was displayed that both of lowest unoccupied molecular 
      orbital (LUMO) and highest occupied molecular orbital (HOMO) energies of 
      molecules were located higher than those of CH(3)NH(3)PbI(3) (MAPbI(3)) 
      perovskite as they were able to transfer holes from the MAPbI(3) toward Ag 
      cathode. Negative solvation energy (DeltaE(solvation)) values for all HTMs (within 
      the range of - 5.185 to - 18.140 kcal/mol) revealed their high solubility and 
      stability within CH(2)Cl(2) solvent. The DBT5-COMe demonstrated the lowest values 
      of band gap (E(g) = 3.544) and hardness (eta = 1.772 eV) (the greatest chemical 
      activity) and DBT5-CF(3) displayed the biggest eta = 1.953 eV (maximum stability) 
      that were predominantly valuable for effective HTMs. All HTMs presented 
      appropriately high LHEs from 0.8793 to 0.9406. In addition, the DBT5 and DBT5-SH 
      depicted the lowest exciton binding energy (E(b)) values of 0.881 and 0.880 eV 
      which confirmed they could produce satisfactory results for the PSCs assembled 
      using these materials. The DBT5-SH and DBT5-H had maximum hole mobility (mu(h)) 
      values of 6.031 x 10(-2) and 1.140 x 10(-2) which were greater than those 
      measured for the reference DBT5 molecule (mu(h) = 3.984 x 10(-4) cm(2)/V/s) and 
      about 10 and 100 times superior to the calculated and experimental mu(h) values 
      for well-known Spiro-OMeTAD. The DBT5-COOH illustrated the biggest open circuit 
      voltage (V(OC)), fill factor (FF) and power conversion efficiency (PCE) values of 
      1.166 eV, 0.896 and 23.707%, respectively, establishing it could be as the best 
      HTM candidate for high performance PSCs.
CI  - (c) 2022. The Author(s).
FAU - Shariatinia, Zahra
AU  - Shariatinia Z
AD  - Department of Chemistry, Amirkabir University of Technology (Tehran Polytechnic), 
      P.O.Box:15875-4413, Tehran, Iran. shariati@aut.ac.ir.
FAU - Sarmalek, Seyed-Iman
AU  - Sarmalek SI
AD  - Department of Chemistry, Amirkabir University of Technology (Tehran Polytechnic), 
      P.O.Box:15875-4413, Tehran, Iran.
LA  - eng
PT  - Journal Article
DEP - 20220817
PL  - England
TA  - Sci Rep
JT  - Scientific reports
JID - 101563288
SB  - IM
PMC - PMC9386032
COIS- The authors declare no competing interests.
EDAT- 2022/08/18 06:00
MHDA- 2022/08/18 06:01
PMCR- 2022/08/17
CRDT- 2022/08/17 23:24
PHST- 2022/07/03 00:00 [received]
PHST- 2022/08/12 00:00 [accepted]
PHST- 2022/08/17 23:24 [entrez]
PHST- 2022/08/18 06:00 [pubmed]
PHST- 2022/08/18 06:01 [medline]
PHST- 2022/08/17 00:00 [pmc-release]
AID - 10.1038/s41598-022-18469-1 [pii]
AID - 18469 [pii]
AID - 10.1038/s41598-022-18469-1 [doi]
PST - epublish
SO  - Sci Rep. 2022 Aug 17;12(1):13954. doi: 10.1038/s41598-022-18469-1.