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Title: Tunable Semiconductors: Control over Carrier States and Excitations in Layered Hybrid Organic-Inorganic Perovskites

Journal Article · · Physical Review Letters
 [1];  [1];  [1];  [2];  [3];  [3];  [3];  [1];  [1]
  1. Duke Univ., Durham, NC (United States)
  2. Argonne Leadership Computing Facility, Lemont, IL (United States)
  3. Univ. of North Carolina, Chapel Hill, NC (United States)
+ Show Author Affiliations

Here, for a class of 2D hybrid organic-inorganic perovskite semiconductors based on π-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy, and localization of carrier states in a quantum-well-like fashion. Our first-principles predictions, based on large-scale hybrid density-functional theory with spin-orbit coupling, show that the interface between the organic and inorganic parts within a single hybrid can be modulated systematically, enabling us to select between different type-I and type-II energy level alignments. Lastly, energy levels, recombination properties, and transport behavior of electrons and holes thus become tunable by choosing specific organic functionalizations and juxtaposing them with suitable inorganic components.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE; National Science Foundation (NSF)
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1488536
Alternate ID(s):
OSTI ID: 1477558
Journal Information:
Physical Review Letters, Vol. 121, Issue 14; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 98 works
Citation information provided by
Web of Science

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Cited By (8)

Memristors with organic‐inorganic halide perovskites journal May 2019
Enhancing Photovoltaic Performance of Aromatic Ammonium‐based Two‐Dimensional Organic‐Inorganic Hybrid Perovskites via Tuning CH···π Interaction journal October 2019
Molecular engineering of organic–inorganic hybrid perovskites quantum wells journal November 2019
Efficient modulation of photoluminescence by hydrogen bonding interactions between inorganic [MnBr 4 ] 2− anions and organic cations journal January 2019
Organic intercalation engineering of quasi-2D Dion–Jacobson α-CsPbI 3 perovskites journal January 2020
Lead-free low-dimensional tin halide perovskites with functional organic spacers: breaking the charge-transport bottleneck journal January 2019
2D layered perovskite containing functionalised benzothieno-benzothiophene molecules: formation, degradation, optical properties and photoconductivity journal January 2020
Resurfacing halide perovskite nanocrystals journal May 2019

Figures / Tables (25)

FIG. 1(p. 2)figure FIG. 1
FIG. 2(p. 3)figure FIG. 2
FIG. 3(p. 4)figure FIG. 3
FIG. S1(p. 9)figure FIG. S1
FIG. S2(p. 10)figure FIG. S2
FIG. S3(p. 11)figure FIG. S3
FIG. S4(p. 11)figure FIG. S4
TABLE S1(p. 12)table TABLE S1
FIG. S5(p. 13)figure FIG. S5
TABLE S2(p. 14)table TABLE S2
TABLE S3(p. 15)table TABLE S3
TABLE S4(p. 16)table TABLE S4
FIG. S6(p. 17)figure FIG. S6
TABLE S5(p. 18)table TABLE S5
FIG. S7(p. 19)figure FIG. S7
FIG. S8(p. 21)figure FIG. S8
FIG. S9(p. 22)figure FIG. S9
FIG. S10(p. 23)figure FIG. S10
FIG. S11(p. 24)figure FIG. S11
FIG. S12(p. 25)figure FIG. S12
FIG. S13(p. 26)figure FIG. S13
TABLE S6(p. 27)table TABLE S6
TABLE S7(p. 28)table TABLE S7
FIG. S14(p. 29)figure FIG. S14
FIG. S15(p. 30)figure FIG. S15

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