The transparency and p-type performance in B6P: The hybrid functional study

Abstract

The transparency and p-type performance for B6P is investigated by the hybrid functional calculations. It is found that B6P is an indirect band gap semiconductor with a band gap of 3.23 eV. The hole effective mass along the T to Γ direction is only 0.35 m0, where m0 is the mass of the free electron. The B6P is a promising high transparent material due to its low absorption, low reflection, and high transmittance. For intrinsic B6P, BP (PB(B)) is the main defect under B-rich (P-rich) condition. The formation energy of the dominant defect is calculated. The thermodynamic simulation method is performed to quantitatively study the Fermi energy, hole concentration, and defect density. Our results show that quenching the intrinsic B6P from 1900 K to room temperature can increase the holes' density from 9.86 × 102 to 2.80 × 1013 cm−3. These results provide essential insight for B6P as a potential transparent p-type material.