The Study Of Self-doped Characteristic Of The 2D GaN-based Materials

The 2D buckled Ga N with wide direct bandgaps,piezoelectric effects,and intrinsic polarization,those properties are different from the g-Ga N.The adjustable electronic and optoelectronic properties of the 2D buckled Ga N-based heterostructures,which promote the application of the 2D Ga N-based electronics and optoelectronics devices.This paper is about the research on the self-doped properties of the 2D buckled Ga N-based materials:Ga N ML（BL）and graphene（G）heterostructures,Ga N ML（BL）and transition metal dichalcogenides（TMDs）heterostructures,Ga N ML（BL）and h-BN heterostructures.The stability and polarity of the seven surfaces passivated buckled Ga N monolayers have been systematically study by the First principles,find that the Ga N ML and Ga N BL with the strongest polarity.Based on the above research,the stabilized and different configurations heterostructures based on the Ga N ML（BL）and graphene（G）,transition metal dichalcogenides（TMDs）single layer,hexagonal boron nitride（h-BN）monolayer stacking has been constructed;In those heterostructures systems,the charge transfer,the spatial distribution of carriers,the band structures,and the type of band arrangement all depend on the polarization direction of Ga N;The doped type（p-type and n-type doped）of the Ga N ML（BL）,G,TMDs,and h-BN can be flipped by the polarization reversal of the Ga N ML（BL）,and the self-doped effects of the Ga N（BL）-based heterostructures are higher than the Ga N（ML）-based heterostructures.The atomically thin p-n junction is formed in the G/F-Ga N-H/G sandwich heterostructures,in which the top and bottom graphene layer act as the p-type and n-type regions,the interlayer of the Ga N ML（BL）acts as the space charge region;In the TMDs/Ga N ML（BL）and h-BN/Ga N ML（BL）heterostructures systems,the WS₂（Mo S₂）/Ga N ML heterostructures is type-II band structures,other heterostructures are type-III band structures;When the polarization reversal of Ga N ML（BL）,that is,for the Ga N ML（BL）/TMDs and Ga N ML（BL）/h-BN heterostructures,all heterostructures are type-III band structures except Ga N ML/Mo S₂,Ga N ML/（WSe₂）Mo Se₂and Ga N ML（BL）/h-BN with type-II band structures.This study provides a new doping strategy for buckled Ga N-based materials and can simplify the device fabrication of electronic and optoelectronic,such as p-n junctions,bipolar tubes,light-emitting diodes,photodetectors,and solar cells.