PMID- 37298896
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230612
LR  - 20230612
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 28
IP  - 11
DP  - 2023 May 29
TI  - Structural, Electronic, Elastic, and Optical Characteristics of AgZF(3) (Z = Sb 
      and Bi) Fluoro-Perovskites: Using a Computational Approach for Energy Generation.
LID - 10.3390/molecules28114418 [doi]
LID - 4418
AB  - This research is being conducted to learn more about various compounds and their 
      potential uses in various fields such as renewable energy, electrical 
      conductivity, the study of optoelectronic properties, the use of light-absorbing 
      materials in photovoltaic device thin-film LEDs, and field effect transistors 
      (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary 
      fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both 
      of which are based on DFT. Structure, elasticity and electrical and optical 
      properties are only some of the many features that can be predicted. The TB-mBJ 
      method is used to analyze several property types. An important finding of this 
      study is an increase in the bulk modulus value after switching Sb to Bi as the 
      metallic cation designated as "Z" demonstrates the stiffness characteristic of a 
      material. The anisotropy and mechanical balance of the underexplored compounds 
      are also revealed. Our compounds are ductile, as evidenced by the calculated 
      Poisson ratio, Cauchy pressure, and Pugh ratio values. Both compounds exhibit 
      indirect band gaps (X-M), with the lowest points of the conduction bands located 
      at the evenness point X and the highest points of the valence bands located at 
      the symmetry point M. The principal peaks in the optical spectrum can be 
      understood in light of the observed electronic structure.
FAU - Hedhili, Fekhra
AU  - Hedhili F
AD  - Department of Physics, College of Science, University of Ha'il, P.O. Box 2440, 
      Ha'il 81451, Saudi Arabia.
AD  - Department of Physics, Faculty of Science, Al Manar University, Tunis 1060, 
      Tunisia.
FAU - Khan, Hukam
AU  - Khan H
AD  - Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber 
      Pakhtunkhwa, Pakistan.
FAU - Sohail, Mohammad
AU  - Sohail M
AD  - Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber 
      Pakhtunkhwa, Pakistan.
FAU - Rahman, Nasir
AU  - Rahman N
AD  - Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber 
      Pakhtunkhwa, Pakistan.
FAU - Khan, Rajwali
AU  - Khan R
AUID- ORCID: 0000-0002-3364-1520
AD  - Department of Physics, University of Lakki Marwat, Lakki Marwat 28420, Khyber 
      Pakhtunkhwa, Pakistan.
FAU - Alahmad, Waed
AU  - Alahmad W
AUID- ORCID: 0000-0003-1281-9315
AD  - Department of Chemistry, Faculty of Arts and Science, Applied Science Private 
      University, P.O. Box 166, Amman 11931, Jordan.
FAU - Albaqawi, Hissah Saedoon
AU  - Albaqawi HS
AD  - Department of Physics, College of Science, University of Ha'il, P.O. Box 2440, 
      Ha'il 81451, Saudi Arabia.
FAU - Al-Shomar, Shereen Mohammed
AU  - Al-Shomar SM
AUID- ORCID: 0000-0003-0791-3374
AD  - Department of Physics, College of Science, University of Ha'il, P.O. Box 2440, 
      Ha'il 81451, Saudi Arabia.
FAU - Alsalmi, Omar
AU  - Alsalmi O
AUID- ORCID: 0000-0002-6143-7009
AD  - Physics Department, Faculty of Applied Science, Umm Al-Qura University, P.O. Box 
      715, Makkah 24382, Saudi Arabia.
LA  - eng
GR  - RG-21 070/University of Hail/
PT  - Journal Article
DEP - 20230529
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
RN  - 12194-71-7 (perovskite)
RN  - 0 (Calcium Compounds)
SB  - IM
MH  - *Algorithms
MH  - Anisotropy
MH  - *Calcium Compounds
MH  - Electronics
PMC - PMC10254665
OTO - NOTNLM
OT  - condense matter physics
OT  - electronic properties
OT  - fluoro-perovskite
OT  - structural properties
OT  - visual properties
COIS- The authors declare no conflict of interest.
EDAT- 2023/06/10 15:13
MHDA- 2023/06/12 06:43
PMCR- 2023/05/29
CRDT- 2023/06/10 01:15
PHST- 2023/05/06 00:00 [received]
PHST- 2023/05/22 00:00 [revised]
PHST- 2023/05/25 00:00 [accepted]
PHST- 2023/06/12 06:43 [medline]
PHST- 2023/06/10 15:13 [pubmed]
PHST- 2023/06/10 01:15 [entrez]
PHST- 2023/05/29 00:00 [pmc-release]
AID - molecules28114418 [pii]
AID - molecules-28-04418 [pii]
AID - 10.3390/molecules28114418 [doi]
PST - epublish
SO  - Molecules. 2023 May 29;28(11):4418. doi: 10.3390/molecules28114418.