Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

Singh, Rahul; Singh, Prashant; Balasubramanian, Ganesh

doi:10.1016/j.commatsci.2021.110823

Title: Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

Journal Article · 27 August 2021 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2021.110823 · OSTI ID:1819755

Singh, Rahul ^[1]; Singh, Prashant ^[2]; Balasubramanian, Ganesh ^[3]

Iowa State Univ., Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Lehigh Univ., Bethlehem, PA (United States)

Organic-inorganic halide perovskite solar cells have attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. More recent efforts show that the reduction from three- to two-dimensions (2D) of organic–inorganic halide perovskites promises an exciting opportunity to tune their electronic properties. Here, we explore the effect of reduced dimensionality and heterostructure engineering on the intrinsic material properties, such as energy stability, bandgap and transport properties of 2D hybrid organic–inorganic halide perovskites using first-principles density functional theory. We show that the energy stability of engineered perovskite heterostructures is significantly enhanced. The heterostructures with improved stability also show excellent transport properties similar to their bulk counterparts. Furthermore, these layered chemistries demonstrate the advantage of a broad range of tunable bandgaps and high-absorption coefficient in the visible spectrum. The proposed 2D heterostructured material holds potential for nano-optoelectronic devices as well as for effective photovoltaics.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1819755

Report Number(s):: IS-J-10,580

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 200; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
Bandgap
Density-functional Theory
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Title: Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites

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