3 papers
cond-mat.mtrl-sci2026
Repairing PBE-Spurious Metallicity for HSE06-Level Screening of 2D Photocatalysts for Green Hydrogen Production
Ritam Chakraborty, Arpan Das
Semilocal PBE calculations can remove viable photocatalysts before screening by labeling narrow-gap semiconductors as metals. We address this failure mode in the Computational 2D M…
cond-mat.mtrl-sci2026
Why Fe doping kills photoluminescence in CsPbCl but not in CsPbBr: Role of midgap Fe 3 states and electron-phonon coupling
Arpan Das, Saptarshi Chakraborty, Ranjani Viswanatha +1
Understanding the impact of transition-metal doping on the optoelectronic properties of halide perovskite nanocrystals is essential for their rational design in photonic applicatio…
cond-mat.mtrl-sci2026
First-principles calculations of electronic structure
Arpan Das
The emergence of high-mobility at provides a fertile platform for exploring emergent quantum phenomena and next-generation oxide electronics. Here, using first-principles density f…