Tuning Band Gaps in Lead Chalcogenides Under Pressure: Implications for Infrared Detection Applications

This study employs first-principle calculations within density functional theory (DFT) to explore the structural, electronic, optical, and thermoelectric properties of lead chalcogenides (PbS, PbSe, and PbTe). The investigation focuses on their potential application as infrared photodetectors, leveraging their narrow-band gap semiconductor characteristics. The influence of pressure on the band gap and various electronic, optical, and thermoelectric properties is thoroughly analyzed. The calculated band gap values for PbS, PbSe, and PbTe are determined to be 0.29 eV, 0.18 eV, and 0.18 eV, respectively, aligning well with experimental data. Notably, the study reveals non-linear changes in band gap values under pressure, with phase transitions observed at specific pressure thresholds in PbS and PbSe, but not in PbTe. Under varying pressure conditions, the optical peaks shift towards lower energy levels with increased intensity. The static dielectric constant of PbS, PbSe, and PbTe exhibits distinct variations within pressure ranges of 0–8 GPa. Transport coefficients (S, σ, ke) are calculated using semi-classical Boltzmann theory across different temperatures and pressures, indicating that heavier compounds exhibit higher electrical and thermal conductivity values. At 300 K, the maximum ZT values are determined to be 0.85, 0.8, and 0.52 for PbS, PbSe, and PbTe, respectively. The study suggests enhanced thermoelectric properties of these structures at lower temperatures, particularly highlighting PbS and PbSe as promising candidates for thermoelectric applications below 500 K. Exploring the impact of pressure on the thermoelectric parameters of lead chalcogenides reveals interesting trends, with PbTe demonstrating higher thermoelectric efficiency under increased pressure compared to PbS and PbSe. These findings provide valuable insights into the potential applications and performance of lead chalcogenides in IR detection and thermoelectric systems.