Electronic nanoarchitectonics of CdX (X = Te, Se, and S) semiconductor nanoparticles: Shape and size effects

This paper presents a electronic nanoarchitectonics study of semiconductor nanoparticles using the bond energy model combined with tight-binding approximation. Analytical expressions of the band gap, conduction-band minimum, and valence-band maximum energies are formulated as functions of nanoparticle size and shape. Numerical computations are performed for CdTe, CdSe, and CdS nanoparticles with sizes up to 20 nm. Theoretical results are validated through comparisons with experimental data, demonstrating strong agreement. Our findings reveal a significant widening of the band gap as particle size decreases, particularly for sizes below 5 nm. For larger nanoparticles, the band gap gradually converges toward the bulk semiconductor limit. Our findings enhance the fundamental understanding of the nanoscale electronic properties of CdX (X = Se, Te, S) semiconductor nanoparticles and offer insights into precisely tuning the band gap energy and tailoring optical properties to architect electronic performance for specific applications.