Pressure-induced band gap energy increase in crystalline lactose

TL;DR

This study investigates how hydrostatic pressure affects the structural and electronic properties of crystalline lactose, revealing that compression increases the band gap, with results supported by density functional theory and quasiparticle calculations.

Contribution

It provides new insights into the pressure-dependent electronic properties of crystalline lactose using advanced computational methods.

Findings

Pressure increases the band gap of crystalline lactose.

Computed parameters agree with experimental data.

Electronic structure analysis shows changes under compression.

Abstract

Lactose is widely used in agri-food and pharma industries. New materials that can be obtained from renewable sources are currently being sought. I have studied the effect of hydrostatic pressure on structural properties of currently known forms of crystalline lactose within the framework of density functional theory with van der Waals interactions. The computed parameters have good agreement with experimental data. The effect of mechanical deformations on electron structure of crystalline lactose was also studied. Compression of the crystal leads to the band gap increase. The analysis of partial density of states of lactose crystals was performed. The band gap of different forms of crystalline lactose was also computed using the quasiparticle G0W0 approximation.