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Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu2Zn1-x Cd x SnS4 Heterointerface for Photovoltaic Applications.

ABSTRACT: To improve the constraints of kesterite Cu2ZnSnS4 (CZTS) solar cell, such as undesirable band alignment at p-n interfaces, bandgap tuning, and fast carrier recombination, cadmium (Cd) is introduced into CZTS nanocrystals forming Cu2Zn1-x Cd x SnS4 through cost-effective solution-based method without postannealing or sulfurization treatments. A synergetic experimental-theoretical approach was employed to characterize and assess the optoelectronic properties of Cu2Zn1-x Cd x SnS4 materials. Tunable direct band gap energy ranging from 1.51 to 1.03 eV with high absorption coefficient was demonstrated for the Cu2Zn1-x Cd x SnS4 nanocrystals with changing Zn/Cd ratio. Such bandgap engineering in Cu2Zn1-x Cd x SnS4 helps in effective carrier separation at interface. Ultrafast spectroscopy reveals a longer lifetime and efficient separation of photoexcited charge carriers in Cu2CdSnS4 (CCTS) nanocrystals compared to that of CZTS. We found that there exists a type-II staggered band alignment at the CZTS (CCTS)/CdS interface, from cyclic voltammetric (CV) measurements, corroborated by first-principles density functional theory (DFT) calculations, predicting smaller conduction band offset (CBO) at the CCTS/CdS interface as compared to the CZTS/CdS interface. These results point toward efficient separation of photoexcited carriers across the p-n junction in the ultrafast time scale and highlight a route to improve device performances.

SUBMITTER: Rondiya SR

PROVIDER: S-EPMC7469238 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu2Zn1-x Cd x SnS4 Heterointerface for Photovoltaic Applications.

Rondiya Sachin R SR Jadhav Yogesh Y Dzade Nelson Y NY Ahammed Raihan R Goswami Tanmay T De Sarkar Abir A Jadkar Sandesh S Haram Santosh S Ghosh Hirendra N HN

ACS applied energy materials 20200505 6

To improve the constraints of kesterite Cu2ZnSnS4 (CZTS) solar cell, such as undesirable band alignment at p-n interfaces, bandgap tuning, and fast carrier recombination, cadmium (Cd) is introduced into CZTS nanocrystals forming Cu2Zn1-x Cd x SnS4 through cost-effective solution-based method without postannealing or sulfurization treatments. A synergetic experimental-theoretical approach was employed to characterize ...[more]

PMID: 32905359

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Project description:Ternary Cu2SnS3 (CTS) is an attractive nontoxic and earth-abundant absorber material with suitable optoelectronic properties for cost-effective photoelectrochemical applications. Herein, we report the synthesis of high-quality CTS nanoparticles (NPs) using a low-cost facile hot injection route, which is a very simple and nontoxic synthesis method. The structural, morphological, optoelectronic, and photoelectrochemical (PEC) properties and heterojunction band alignment of the as-synthesized CTS NPs have been systematically characterized using various state-of-the-art experimental techniques and atomistic first-principles density functional theory (DFT) calculations. The phase-pure CTS NPs confirmed by X-ray diffraction (XRD) and Raman spectroscopy analyses have an optical band gap of 1.1 eV and exhibit a random distribution of uniform spherical particles with size of approximately 15-25 nm as determined from high-resolution transmission electron microscopy (HR-TEM) images. The CTS photocathode exhibits excellent photoelectrochemical properties with PCE of 0.55% (fill factor (FF) = 0.26 and open circuit voltage (Voc) = 0.54 V) and photocurrent density of -3.95 mA/cm2 under AM 1.5 illumination (100 mW/cm2). Additionally, the PEC activities of CdS and ZnS NPs are investigated as possible photoanodes to create a heterojunction with CTS to enhance the PEC activity. CdS is demonstrated to exhibit a higher current density than ZnS, indicating that it is a better photoanode material to form a heterojunction with CTS. Consistently, we predict a staggered type-II band alignment at the CTS/CdS interface with a small conduction band offset (CBO) of 0.08 eV compared to a straddling type-I band alignment at the CTS/ZnS interface with a CBO of 0.29 eV. The observed small CBO at the type-II band aligned CTS/CdS interface points to efficient charge carrier separation and transport across the interface, which are necessary to achieve enhanced PEC activity. The facile CTS synthesis, PEC measurements, and heterojunction band alignment results provide a promising approach for fabricating next-generation Cu-based light-absorbing materials for efficient photoelectrochemical applications.

Project description:Oxide based dilute magnetic semiconductor materials have been of great interest over the years due to their potential use in spintronic devices. However, the variations in the magnetic behavior of the materials have raised concerns regarding the origin of ferromagnetic properties which still needs to be explored. Manipulation of magnetic behavior in oxide based dilute magnetic semiconductors has become a challenge due to the interplay of intrinsic defects present in the material. TiO2 nanocrystals have been studied largely due to their challenging optical and magnetic properties. The present investigation studies in detail the structural, morphological, optical and magnetic behavior of non-magnetic element (Cu and Zn) doped TiO2, synthesized via a simple sol-gel technique. X-ray diffraction patterns and Raman spectra confirm the anatase phase and high resolution transmission electron microscopic results clearly indicate the formation of highly crystalline nanocrystals in all the samples with particle size ranging from 5-15 nm. Energy dispersive X-ray fluorescence spectroscopic studies reveal the compositional homogeneity of all the investigated samples. The presence of functional groups and molecular interactions were identified by Fourier transform infrared spectroscopy. Optical properties were studied through UV-visible and photoluminescence spectroscopy from which a significant reduction in band gap in Cu-doped TiO2 nanocrystals was found. X-ray photoelectron spectra confirm the presence of Ti3+, Cu2+, Cu+ and Zn2+ in Cu and Zn-doped TiO2 samples. The concept of bound magnetic polarons associated with the vacancy defects at both Ti, Cu, Zn and oxygen sites is used to explain the induced weak ferromagnetic behavior in undoped, Cu and Zn-doped TiO2 at room temperature. The overlapping of bound magnetic polarons could be the source of ferromagnetism irrespective of the non-magnetic nature of the dopant ion. The concentration of bound magnetic polarons is estimated using a Langevin fit and a detailed understanding of the variation of defect mediated magnetic properties is established with the help of PL analysis. A significant reduction in bandgap along with enhanced magnetization observed in the Cu-doped TiO2 material makes it suitable as a potential candidate for spintronics and magneto-optics applications. Room temperature magnetic properties of the Zn doped sample show a diamagnetic tail which is explained based on the defect centers and oxidation states of dopant ions present in the sample which is further verified with the help of XPS results.

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Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu2Zn1-x Cd x SnS4 Heterointerface for Photovoltaic Applications.

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Experimental and Theoretical Study into Interface Structure and Band Alignment of the Cu<sub>2</sub>Zn<sub>1-<i>x</i></sub> Cd <sub><i>x</i></sub> SnS<sub>4</sub> Heterointerface for Photovoltaic Applications.

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