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Derivatization of Protein Crystals with I3C using Random Microseed Matrix Screening

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A computational study of CuCrX

Saloni Saloni¹, Prabhat Ranjan², Tanmoy Chakraborty¹

¹Department of Chemistry and Biochemistry, Sharda School of Basic Sciences and Research, Sharda University, Greater Noida, 201310, India.

Journal of Molecular Graphics & Modelling

|June 8, 2023

Summary

This summary is machine-generated.

Copper chromium di-chalcogenides (CuCrX2) offer a greener alternative for solar cells. DFT calculations reveal their electronic and optical properties, suggesting suitability for optoelectronic applications and intermediate band solar cells.

Keywords:

CuCrS(2)DFT HOMO-LUMO energy gap Optical electronegativity Solar cell

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Area of Science:

Materials Science
Computational Chemistry
Solid-State Physics

Background:

Lead-free semiconductors are crucial for sustainable solar cell technology.
Transition metal-doped semiconductors are promising candidates for photovoltaic applications.
Understanding material properties via theoretical calculations accelerates development.

Purpose of the Study:

To investigate the structural, electronic, optical, and thermo-chemical properties of CuCrX2 (X = S, Se, Te).
To evaluate the suitability of these materials for optoelectronic and photovoltaic devices, including intermediate band solar cells.
To compare the performance of different exchange-correlation functionals for studying these compounds.

Main Methods:

Conceptual Density Functional Theory (CDFT) approach was employed.
Geometry optimization was performed using B3LYP and WB97XD exchange-correlation functionals.
Electronic band structure, optical properties, and global reactivity descriptors were computed.

Main Results:

A decreasing energy gap was observed from S to Se to Te.
HOMO-LUMO levels calculated using B3LYP/LANL2DZ aligned with experimental data.
The calculated band gaps indicate potential for optoelectronic and intermediate band solar cell applications.

Conclusions:

The B3LYP/LANL2DZ combination is recommended as an effective computational method for studying CuCrX2 compounds.
CuCrX2 materials exhibit favorable properties for advanced solar cell technologies.
Further exploration of these materials for intermediate band solar cells is warranted.