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<p>Research findings show that within the pressure range of 0–100&#xa0;GPa, the lattice parameters and unit cell volume of BaSnO<sub>3</sub> monotonically decrease without undergoing structural phase transitions. The consistently negative binding energy indicates the stability of the crystal. The band gap width significantly increases with pressure, and the reduction in the effective mass of electrons suggests a notable improvement in carrier mobility. This makes BaSnO<sub>3</sub> possess both wide bandgap characteristics and excellent charge transport performance, offering new possibilities for its application in optoelectronic devices. Density of states and charge difference density analysis reveal that the bandgap width is determined by the octahedral structure formed by Sn–O, and Sn–O forms ionic bonds. Notably, when the pressure exceeds 56 GPa, the bandgap width is determined by Ba ions, which is further confirmed by population analysis. Mechanical and elastic studies show that BaSnO<sub>3</sub> becomes more rigid and has enhanced compressive resistance under high pressure, while maintaining good ductility and excellent processability. Additionally, the absorption coefficient and electrical conductivity in the ultraviolet region significantly increase. Therefore, this material is suitable for high-performance transparent conductive electrode materials.</p>

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Pressure-induced tuning of the physical properties of BaSnO3: first-principles calculations

  • 期刊论文

  • 发表日期：

    2026年3月24日

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  • Limin Chen,
  • Hongcheng Qian,
  • Shimin Chen

摘要

Research findings show that within the pressure range of 0–100 GPa, the lattice parameters and unit cell volume of BaSnO3 monotonically decrease without undergoing structural phase transitions. The consistently negative binding energy indicates the stability of the crystal. The band gap width significantly increases with pressure, and the reduction in the effective mass of electrons suggests a notable improvement in carrier mobility. This makes BaSnO3 possess both wide bandgap characteristics and excellent charge transport performance, offering new possibilities for its application in optoelectronic devices. Density of states and charge difference density analysis reveal that the bandgap width is determined by the octahedral structure formed by Sn–O, and Sn–O forms ionic bonds. Notably, when the pressure exceeds 56 GPa, the bandgap width is determined by Ba ions, which is further confirmed by population analysis. Mechanical and elastic studies show that BaSnO3 becomes more rigid and has enhanced compressive resistance under high pressure, while maintaining good ductility and excellent processability. Additionally, the absorption coefficient and electrical conductivity in the ultraviolet region significantly increase. Therefore, this material is suitable for high-performance transparent conductive electrode materials.