Easily doped p-type, low hole effective mass, transparent oxides

Area of Science:

• Materials Science
• Solid State Physics
• Computational Materials Science

Background:

• Transparent electronics require stable p-type semiconductors with high hole mobility and optical transparency.
• Existing materials often fail to meet these combined requirements, hindering device development.

Purpose of the Study:

• To identify novel oxide materials suitable for transparent electronic applications.
• To investigate the potential for stable p-type doping in these materials.

Main Methods:

• High-throughput computational screening using first-principles methods.
• Analysis of electronic band structure and defect properties.

Main Results:

• Four oxides (La2SeO2, Pr2SeO2, Nd2SeO2, Gd2SeO2) identified with direct band gaps > 3.1 eV.
• Demonstrated low average hole effective mass and good p-type dopability.
• La2SeO2 shows stable p-type conductivity with Na impurities as shallow acceptors, not compensated by native defects.

Conclusions:

• The identified oxides, particularly La2SeO2, offer a promising pathway towards realizing stable and efficient transparent electronics.
• These materials overcome key limitations of current transparent semiconductor research.