Yujing Xu

TL;DR: In this paper, the structural and electronic properties of organic molecule doped MoSi 2N4 monolayers were investigated using first principles calculations to study the effect of molecular doping.

TL;DR: In this article, the structural, mechanical, electronic, and HER properties of biphenylene were investigated using first-principles calculations, and it was shown that biphenylon is a promising material with potential applications in many important fields, such as chemical catalysis.

TL;DR: In this article, first-principles calculations were used to systematically investigate the structural stability, electronic energy, band alignment, band bending, and charge difference in the heterostructure formed by these two layered materials.

TL;DR: The geometric structures, electronic band structures, band alignment, and optical properties of two novel van der Waals heterostructures based on 2D blue phosphorus (BlueP) and 2D XC (X = Ge, Si) were systematically explored using first-principles calculations and demonstrate that they have excellent ability to capture visible light.

TL;DR: In this article, four vertical heterostructures based on two-dimensional transition-metal dichalcogenides (TMDs) were studied by density functional theory calculations to investigate their structure, electronic characteristics, principle of photogenerated electron-hole separation, and optical-absorption capability.