Bandgap engineered novel g-C_3N_4/G/h-BN heterostructure for electronic applications

作     者：Santosh Kumar Gupta Rupesh Shukla 

作者机构：Department of Electronics & Communication Engineering Motilal Nehru National Institute of Technology Allahabad Department of Electrical & Electronics Engineering Loknayak Jai Prakash Institute of Technology Chhapra 

出 版 物：《Journal of Semiconductors》 (半导体学报（英文版）)

年 卷 期：2019年第40卷第3期

页      面：45-49页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0702[理学-物理学] 

主　　题：bandgap graphene h-BN g-C3N4 binding energy DFT 

摘      要：The effect of an external electric field on the bandgap is observed for two proposed heterostructures graphitic carbon nitride-graphene-hexagonal boron nitride(g-C_3N_4/G/h-BN) in hexagonal stack(AAA) and graphene-graphitic carbon nitridehexagonal boron nitride(G/g-C_3N_4/h-BN) in Bernal stack(ABA). Their inter-layer distance, binding energy and effective mass has also been calculated. The structure optimization has been done by density functional theory(DFT) with van der Waals corrections. The inter-layer distance, bandgap, binding energy and effective mass has been listed for these heterostructures and compared with that of bilayer graphene(BLG), graphene-hexagonal boron nitride(G/h-BN) hetero-bilayer, graphene-graphitic carbon nitride(G/g-C_3N_4) hetero-bilayer and graphitic carbon nitride-graphene-graphitic carbon nitride(g-C_3N_4/G/g-C_3N_4) heterostructure in Bernal and hexagonal stack. g-C_3N_4/G/h-BN is found to offer lower effective mass and larger bandgap opening among the considered heterostructures.