46 citations · 132 across the 11 of their papers we have counts for
11 papers
Theoretical investigation on the ferromagnetic two-dimensional scandium monochloride sheet that has a high Curie temperature and could be exfoliated from a known material
Guo Wang, Xinyu Wang, Yi Liao
A two-dimensional scandium monochloride sheet was investigated by using density functional theory. It could be exfoliated from a known bulk material with a cleavage energy slightly…
Theoretical prediction of two-dimensional CrOF sheet as a ferromagnetic semiconductor or a half-metal
Tiantian Xiao, Guo Wang, Yi Liao
Two-dimensional chromium oxide fluoride CrOF sheet was studied based on density functional theory. The investigation indicates that the CrOF sheet is an intrinsic ferromagnetic sem…
Theoretical prediction of a two-dimensional intrinsic double-metal ferromagnetic semiconductor MnCoO4
Tiantian Xiao, Guo Wang, Yi Liao
A two-dimensional double-metal oxide MnCoO4 was predicted to be an intrinsic ferromagnetic semiconductor by using density functional theory. The low cleavage energy 0.36 Jm-2, whic…
Theoretical Prediction of the Robust Intrinsic Half-Metallicity in Ni2N MXene with Different Types of Surface Terminations
Guo Wang, Yi Liao
Bare and surface-passivated Fe2N, Co2N, and Ni2N MXene were investigated by using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are intrinsic…
Theoretical prediction of the half-metallicity in one-dimensional Cr2NO2 nanoribbons
Guo Wang, Yi Liao
One-dimensional Cr2NO2 nanoribbons cutting from the oxygen-passivated Cr2NO2 MXene are investigated by using density functional theory. The wide nanoribbons have ferromagnetic grou…
A Theoretical Prediction on the Intrinsic Half-Metallicity in the Surface-Oxygen-Passivated Cr2N MXene
Guo Wang
Two-dimensional Cr2N MXene as well as the surface-passivated Cr2NF2, Cr2N(OH)2 and Cr2NO2 are investigated by using density functional theory. The Cr2N is an anti-ferromagnetic met…
A theoretical investigation on the transport properties of armchair biphenylene nanoribbons
Hongyu Ge, Guo Wang, Yi Liao
Armchair biphenylene nanoribbons are investigated by using density functional theory. The nanoribbon that contains one biphenylene subunit in a unit cell is a semiconductor with a…
A theoretical prediction on huge hole and electron mobilities of 6,6,18-graphdiyne nanoribbons
Hongyu Ge, Guo Wang, Yi Liao
Two-dimensional 6,6,18-graphdiyne and the corresponding one-dimensional nanoribbons are investigated using crystal orbital method. Based on HSE06 functional, the one-dimensional co…
Theoretical investigation on armchair graphene nanoribbons with oxygen-terminated edges
Hongyu Ge, Guo Wang, Yi Liao
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbo…
Theoretical investigation on electronic properties and carrier mobilities of armchair graphyne nanoribbons
Hongyu Ge, Guo Wang, Yi Liao
Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corr…
A theoretical investigation on the carrier mobilities of armchair silicene nanoribbons
Guo Wang
Armchair silicene nanoribbons with width of 9-39 silicon atoms are investigated by using self-consistent field crystal orbital method based on density functional theory. The carrie…