Bi(Sb)NCa 3

Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials

Jun Dai, Ming Gang Ju, Liang Ma, Xiao C Zeng

Research output: Contribution to journalArticle

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Abstract

Perovskite photovoltaics (PVs) have attracted intense interest largely because of their high power conversion efficiency and low cost. The chemical structures of perovskite materials can be generally described by the formula of ABX 3 , where cations occupy "A" and "B" sites and anions occupy "X" sites. Herein, we present a comprehensive theoretical study of two inorganic anti-perovskite materials, namely, BiNCa 3 and SbNCa 3 , for perovskite PVs. Note that in anti-perovskites, anions occupy "A" and "B" sites, whereas cations occupy "X" sites. Specifically, for both materials, we investigate their thermodynamic stability, dynamic stability, optoelectronic properties and defect properties through ab initio calculations. Our computation suggests that both BiNCa 3 and SbNCa 3 possess direct band gaps of 0.65 and 1.14 eV, respectively. Notably, both materials are predicted to be thermodynamically stable, as demonstrated by their relatively large stable region based on the phase stability analysis. Dynamic and thermal stabilities are also suggested via the computed phonon spectra and ab initio molecular dynamics simulation. Furthermore, both materials possess desired optical absorption coefficients in the visible light region, comparable to that of the prevailing organic-inorganic hybrid perovskite, MAPbI 3 . Both exhibit enhanced optical absorption in the infrared region and have good defect tolerance. Lastly, good n-type and p-type conductivity may be realized by controlling the growth condition. The combined desirable properties render both BiNCa 3 and SbNCa 3 as promising all-inorganic and lead-free optical absorbers for PV application.

Original languageEnglish (US)
Pages (from-to)6363-6369
Number of pages7
JournalJournal of Physical Chemistry C
Volume123
Issue number11
DOIs
StatePublished - Mar 21 2019

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Perovskite
dynamic stability
expansion
optical absorption
anions
cations
Light absorption
defects
Anions
perovskites
Cations
Thermodynamic stability
Negative ions
Positive ions
absorbers
absorptivity
thermal stability
Defects
Phase stability
molecular dynamics

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Bi(Sb)NCa 3 : Expansion of Perovskite Photovoltaics into All-Inorganic Anti-Perovskite Materials. / Dai, Jun; Ju, Ming Gang; Ma, Liang; Zeng, Xiao C.

In: Journal of Physical Chemistry C, Vol. 123, No. 11, 21.03.2019, p. 6363-6369.

Research output: Contribution to journalArticle

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AB - Perovskite photovoltaics (PVs) have attracted intense interest largely because of their high power conversion efficiency and low cost. The chemical structures of perovskite materials can be generally described by the formula of ABX 3 , where cations occupy "A" and "B" sites and anions occupy "X" sites. Herein, we present a comprehensive theoretical study of two inorganic anti-perovskite materials, namely, BiNCa 3 and SbNCa 3 , for perovskite PVs. Note that in anti-perovskites, anions occupy "A" and "B" sites, whereas cations occupy "X" sites. Specifically, for both materials, we investigate their thermodynamic stability, dynamic stability, optoelectronic properties and defect properties through ab initio calculations. Our computation suggests that both BiNCa 3 and SbNCa 3 possess direct band gaps of 0.65 and 1.14 eV, respectively. Notably, both materials are predicted to be thermodynamically stable, as demonstrated by their relatively large stable region based on the phase stability analysis. Dynamic and thermal stabilities are also suggested via the computed phonon spectra and ab initio molecular dynamics simulation. Furthermore, both materials possess desired optical absorption coefficients in the visible light region, comparable to that of the prevailing organic-inorganic hybrid perovskite, MAPbI 3 . Both exhibit enhanced optical absorption in the infrared region and have good defect tolerance. Lastly, good n-type and p-type conductivity may be realized by controlling the growth condition. The combined desirable properties render both BiNCa 3 and SbNCa 3 as promising all-inorganic and lead-free optical absorbers for PV application.

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