Achieving optical phosphine sensitive h-BN nanosheets through transition metal doping

Phosphine (PH3) detection is an essential issue in fumigation progress in stored grains, and the detection sensitivity largely depends on the performance of sensing materials. The hexagonal boron nitride (h-BN) as a typical 2D material has shown great potential in gas detections, but modifications are required to improve its surface adsorption capacity. In this work, we investigate the effect of transition metal (TM) doping on enhancing PH3 detection capacity of h-BN nanosheets (BNNSs) using first-principle calculations. The TM-doped BNNSs have significantly enhanced capacity to adsorb PH3 and improved responses to PH3 adsorption in electronic and optical properties compared to the pristine BNNS, among which the W doped BNNS has the strongest PH3 adsorption capacity and the highest sensitivity to PH3 adsorption in band gap, static dielectric constant, refractive index and absorption coefficient.. This work reveals the optical sensitivity to PH3 adsorption of TM-doped BNNSs, which are promising to be applied in PH3 sensing in fumigation progress in stored grains and is hoped to help design relative materials and devices.