Colloidal AInSe (A = K, Rb, Cs) Nanocrystals with Tunable Crystal and Band Structures

Overview

Journal ACS Nanosci Au

Publisher American Chemical Society

Specialty Biotechnology

Date 2024 Dec 23

PMID 39713722

Authors

Zhaohong Sun

Carlos Mora Perez

Oleg V Prezhdo

Richard L Brutchey

Affiliations

Soon will be listed here.

Abstract

Wide band gap AInSe (A = K, Rb, Cs) is an important interlayer material for improving the efficiency of Cu(In,Ga)(S,Se) (CIGS) solar cells. Compared to high-vacuum deposition and solid-state synthesis, a less energy-intensive method is of interest for its fabrication. Herein, we present the rapid, low-temperature colloidal synthesis of AInSe nanocrystals that opens a pathway for convenient solution processing. The crystal structures and electronic band structures of the nanocrystals were studied, and their particle morphology was found to be dependent on the choice of alkali metal and selenium precursors. Homogeneous solid solution (K,Rb,Cs)InSe nanocrystals were synthesized using a mixture of alkali metal precursors. Their compositions, lattice parameters, and band gaps were easily tuned based on the K:Rb:Cs precursor ratio, providing potential for interface engineering of CIGS nanocrystal-based solar cells.

References

Heyd J, Scuseria G . Assessment and validation of a screened Coulomb hybrid density functional. J Chem Phys. 2004; 120(16):7274-80. DOI: 10.1063/1.1668634. View

Heyd J, Peralta J, Scuseria G, Martin R . Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem Phys. 2005; 123(17):174101. DOI: 10.1063/1.2085170. View

McKeever H, Patil N, Palabathuni M, Singh S . Functional Alkali Metal-Based Ternary Chalcogenides: Design, Properties, and Opportunities. Chem Mater. 2023; 35(23):9833-9846. PMC: 10720346. DOI: 10.1021/acs.chemmater.3c01652. View

Rosales B, White M, Vela J . Solution-Grown Sodium Bismuth Dichalcogenides: Toward Earth-Abundant, Biocompatible Semiconductors. J Am Chem Soc. 2018; 140(10):3736-3742. DOI: 10.1021/jacs.7b12873. View

Franzman M, Schlenker C, Thompson M, Brutchey R . Solution-phase synthesis of SnSe nanocrystals for use in solar cells. J Am Chem Soc. 2010; 132(12):4060-1. DOI: 10.1021/ja100249m. View

Ding Y, Gu J, Zhang T, Yin A, Yang L, Zhang Y . Chemoaffinity-mediated synthesis of NaRES2-based nanocrystals as versatile nano-building blocks and durable nano-pigments. J Am Chem Soc. 2012; 134(6):3255-64. DOI: 10.1021/ja211103b. View

Endres E, Bairan Espano J, Koziel A, Peng A, Shults A, Macdonald J . Controlling Phase in Colloidal Synthesis. ACS Nanosci Au. 2024; 4(3):158-175. PMC: 11191733. DOI: 10.1021/acsnanoscienceau.3c00057. View

Norako M, Greaney M, Brutchey R . Synthesis and characterization of wurtzite-phase copper tin selenide nanocrystals. J Am Chem Soc. 2011; 134(1):23-6. DOI: 10.1021/ja206929s. View

Kresse , Hafner . Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B Condens Matter. 1994; 49(20):14251-14269. DOI: 10.1103/physrevb.49.14251. View

10.

Doebelin N, Kleeberg R . : a graphical user interface for the Rietveld refinement program . J Appl Crystallogr. 2015; 48(Pt 5):1573-1580. PMC: 4603273. DOI: 10.1107/S1600576715014685. View

11.

Krukau A, Vydrov O, Izmaylov A, Scuseria G . Influence of the exchange screening parameter on the performance of screened hybrid functionals. J Chem Phys. 2006; 125(22):224106. DOI: 10.1063/1.2404663. View

12.

Kresse , Hafner . Ab initio molecular dynamics for liquid metals. Phys Rev B Condens Matter. 1993; 47(1):558-561. DOI: 10.1103/physrevb.47.558. View

13.

Kresse , Furthmuller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B Condens Matter. 1996; 54(16):11169-11186. DOI: 10.1103/physrevb.54.11169. View

14.

Yang J, Choi M, Kim D, Hyeon T . Designed Assembly and Integration of Colloidal Nanocrystals for Device Applications. Adv Mater. 2015; 28(6):1176-207. DOI: 10.1002/adma.201502851. View

15.

Guo Y, Alvarado S, Barclay J, Vela J . Shape-programmed nanofabrication: understanding the reactivity of dichalcogenide precursors. ACS Nano. 2013; 7(4):3616-26. DOI: 10.1021/nn400596e. View

16.

Zhang H, Park N . Strain Control to Stabilize Perovskite Solar Cells. Angew Chem Int Ed Engl. 2022; 61(48):e202212268. DOI: 10.1002/anie.202212268. View

17.

Abusa Y, Yox P, Cady S, Viswanathan G, Opare-Addo J, Smith E . Make Selenium Reactive Again: Activating Elemental Selenium for Synthesis of Metal Selenides Ranging from Nanocrystals to Large Single Crystals. J Am Chem Soc. 2023; 145(41):22762-22775. DOI: 10.1021/jacs.3c08637. View

18.

Blochl . Projector augmented-wave method. Phys Rev B Condens Matter. 1994; 50(24):17953-17979. DOI: 10.1103/physrevb.50.17953. View

19.

Perdew , Burke , Ernzerhof . Generalized Gradient Approximation Made Simple. Phys Rev Lett. 1996; 77(18):3865-3868. DOI: 10.1103/PhysRevLett.77.3865. View

20.

Williamson E, Sun Z, Tappan B, Brutchey R . Predictive Synthesis of Copper Selenides Using a Multidimensional Phase Map Constructed with a Data-Driven Classifier. J Am Chem Soc. 2023; 145(32):17954-17964. PMC: 10436277. DOI: 10.1021/jacs.3c05490. View