화학공학소재연구정보센터
Applied Surface Science, Vol.411, 46-52, 2017
Modulation of interfacial electronic properties in PbI2 and BN van der Waals heterobilayer via external electric field
The interfacial electronic properties of PbI2 and BN van der Waals (vdW) heterobilayer are explored by using density functional theory (DFT) method. An intrinsic type-II heterostructure with a wide bandgap is demonstrated. The spatial separation of the lowest energy electron-hole pairs can be actualised and make PbI2/BN heterostructure as a good candidate for applications in optoelectronics and solar cell. A simulation of E-field is actualized to modify its electronic properties. Band alignment converts from type-II to type-I heterostructure separated by a forward voltage with the value of about 0.07 V/angstrom. Three regions implying different E-field-sensitive properties are obtained from the variations of bandgap with E-field. The charge redistribution with an E-field is mainly on the surface of PbI2 and BN layers as well as the amount of electrons depends on the strength of E-field. In addition, the PbI2/BN heterobilayer exhibits more outstanding optical conductivity capability. Our results could bring forward a new perspective on sensor and shed light on the design of novel nano-and optoelectronics based on the PbI2/BN vdW heterostructure. (C) 2017 Elsevier B.V. All rights reserved.