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Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study
Andrey A. Kistanov, Yongqing Cai, Kun Zhou +3
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materi…
Superior lattice thermal conductance of single layer borophene
Hangbo Zhou, Yongqing Cai, Gang Zhang +1
By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, p…
Charge Transfer and Functionalization of Monolayer InSe by Physisorption of Small Molecules for Gas Sensing
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
First-principles calculations are performed to investigate the effects of the adsorption of gas molecules (CO, NO, NO2, H2S, N2, H2O, O2, NH3 and H2) on the electronic properties o…
MoS2-graphene in-plane contact for high interfacial thermal conduction
Xiangjun Liu, Junfeng Gao, Gang Zhang +1
Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based…
Analyzing the Carrier Mobility in Transition-metal Dichalcogenide MoS2 Field-effect Transistors
Zhihao Yu, Zhun-Yong Ong, Songlin Li +5
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body th…