Stability, Electronic, and Piezoelectric Properties of H‐ and F‐Functionalized BP Sheets

Herein, the electronic and piezoelectric properties of different types of (chair form and boat form) H/F‐functionalized boron phosphide (BP) sheets are examined by density‐functional theory calculations. After H/F atoms adsorb on both sides of pristine hexagonal boron phosphide (h‐BP) cell, the functionalized BP structure undergoes significant flatness distortion. The H/F‐functionalized BP sheets are predicted to be thermodynamically and dynamically stable. According to the calculations, it is demonstrated that chemical functionalization is an effective method to modulate the bandgap of h‐BP in a wide range (0.80–3.63 eV). The chair form F–BP–H shows large e 31 (−0.7 × 10 −10 C m −1 ) and d 31 (−0.68 pm V −1 ). The d 11 of boat form F–BP–H is 4.32 pm V −1 , which is 95.5% higher than the pristine h‐BP monolayer (2.21 pm V −1 ). The study provides a possible way to modulate the intrinsic characteristics of the pristine h‐BP sheet, which would broaden its potential applications in the future for wider range of applications.