AUTHOR=Xiao Wenjun , Liu Tianyun , Zhang Yuefei , Zhong Zhen , Zhang Xinwei , Luo Zijiang , Lv Bing , Zhou Xun , Zhang Zhaocai , Liu Xuefei TITLE=Tunable Schottky Barrier and Interfacial Electronic Properties in Graphene/ZnSe Heterostructures JOURNAL=Frontiers in Chemistry VOLUME=9 YEAR=2021 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2021.744977 DOI=10.3389/fchem.2021.744977 ISSN=2296-2646 ABSTRACT=

With a direct bandgap, two-dimensional (2D) ZnSe is a promising semiconductor material in photoelectric device fields. In this work, based on first-principles methods, we theoretically studied the modulation of the Schottky barrier height (SBH) by applying horizontal and vertical strains on graphene/ZnSe heterojunction. The results show that the inherent electronic properties of graphene and ZnSe monolayers are both well-conserved because of the weak van der Waals (vdW) forces between two sublayers. Under horizontal strain condition, the n(p)-type SBH decreases from 0.56 (1.62) eV to 0.21 (0.78) eV. By changing the interlayer distance in the range of 2.8 Å to 4.4 Å, the n(p)-type SBH decreases (increases) from 0.88 (0.98) eV to 0.21 (1.76) eV. These findings prove the SBH of the heterojunction to be tuned effectively, which is of great significance to optoelectronic devices, especially in graphene/ZnSe-based nano-electronic and optoelectronic devices.