Transparency and p-Type Conductivity of BeSe Doped with Group VA Atoms: A Hybrid Functional Study

Abstract

Utilizing a hybrid functional method, the transparency and p-type conductivity of BeSe are investigated. Our studies confirm that N- and P-substituted Se (labeled as NSe and PSe) are promising p-type defects due to their smaller ionization energy. BeN2 and BeP2 are efficient dopant sources for their moderate formation energy. Based on the thermodynamic equilibrium fabrication method together with the rapidly quenching scheme, we find the hole density, induced by NSe (PSe) defects, can reach 4.44 × 1018 (3.83 × 1016) cm–3. A high density of holes, smaller hole effective mass (along the Γ-X and W-X directions, the hole effective masses are 0.466 and 0.759m0 (m0 is the electron’s static mass)), wide band gap, and weak plasmonic effect show that BeSe with NSe defects is an excellent transparent p-type semiconductor. These findings provide significant insight to explore a transparent p-type semiconductor.