246 citations · 1.3k across the 27 of their papers we have counts for
27 papers
The role of high-order anharmonicity and off-diagonal terms in thermal conductivity: a case study of multi-phase CsPbBr3
Xiaoying Wang, Zhibin Gao, Guimei Zhu +6
We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conduct…
Ultrahigh thermoelectric performance of Janus α-STe2 and α-SeTe2 monolayers
Gang Liu, Aiqing Guo, Fengli Cao +5
Combined with first-principles calculations and semiclassical Boltzmann transport theory, Janus α-STe2 and α-SeTe2 monolayers are investigated systematically. Janus α-STe2 and α-Se…
Phonon Hall effect with first-principles calculations
Kangtai Sun, Zhibin Gao, Jian-Sheng Wang
Phonon Hall effect (PHE) has attracted a lot of attention in recent years with many theoretical and experimental explorations published. While experiments work on complicated mater…
Highly Anisotropic Electronic and Mechanical Properties of Monolayer and Bilayer As2S3
Xuefei Liu, Zhaofu Zhang, Zhao Ding +4
Anisotropic materials, with orientation-dependent properties, have attracted more and more attention due to their compelling tunable and flexible performance in electronic and opto…
Large Contribution of Quasi-Acoustic Shear Phonon Modes to Thermal Conductivity in Novel Monolayer Ga2O3
Gang Liu, Zhaofu Zhang, Hui Wang +2
Bulk gallium oxide (Ga2O3) has been widely used in lasers, dielectric coatings for solar cells, deep-ultraviolet transistor applications due to the large band gap over 4.5 eV. With…
Insights into thermal transport property of monolayer CNH: a first-principles study
Yelu He, Dingxing Liu, Yingchun Ding +2
The electronic and thermal transport properties have been systematically investigated in monolayer CNH with first-principles calculations. The intrinsic thermal conductivit…
Current-induced phonon Hall effect
Kangtai Sun, Zhibin Gao, Jian-Sheng Wang
Since the first experimental observation of the phonon Hall effect (PHE) in 2005, its physical origin and theoretical explanation have been extensively investigated. While spin-orb…
First-principles method to study near-field radiative heat transfer
Tao Zhu, Zu-Quan Zhang, Zhibin Gao +1
We present a general and convenient first principle method to study near-field radiative heat transfer. We show that the Landauer-like expression of heat flux can be expressed in t…
Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
Wei Wang, Bosen Wang, Zhibin Gao +6
Charge-density-wave (CDW) instability and pressure-induced superconductivity in bulk 1T-NbS2 are predicted theoretically by first-principles calculations. We reveal a CDW instabili…
Thermoelectric Penta-Silicene with a High Room-Temperature Figure of Merit
Zhibin Gao, Jian-Sheng Wang
Silicon is one of the most frequently used chemical elements of the periodic table in nanotechnology. Two-dimensional (2D) silicene, a silicon analog of graphene, has been readily…
Potential molecular semiconductor devices: cyclo-Cn (n = 10 and 14) with higher stabilities and aromaticities than acknowledged cyclo-C18
Meng-Yang Li, Zhibin Gao, Yan-Bo Han +5
The successful isolation of cyclo-C18 in the experiment means the ground-breaking epoch of carbon rings. Herein, we studied the thermodynamic stabilities of cyclo-Cn (4 n $\…
Abnormally low thermal conductivity of 2D selenene: An ab initio study
Gang Liu, Zhibin Gao, Guo-Ling Li +1
The lattice thermal conductivity and thermal transport properties of 2D -selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal con…
Three metallic BN polymorphs: 1D multi-threaded conduction in 3D network
Mei Xiong, Zhibin Gao, Kun Luo +6
In this paper, three novel metallic sp2/sp3 -hybridized Boron Nitride (BN) polymorphs are proposed by first-principles calculations. One of them, named as tP-BN, is predicted based…
Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity
Zhibin Gao, Mengyang Li, Jian-Sheng Wang
We report a previously unknown monolayer borophene allotrope and we call it super-B with a flat structure based on the ab initio calculations. It has good thermal, dynamical, and m…
Ultralow lattice thermal conductivity of monolayer penta-silicene and penta-germanene
Zhibin Gao, Zhaofu Zhang, Gang Liu +1
We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while t…
High Thermoelectric Performance in Two-Dimensional Tellurium: An Ab Initio Study
Zhibin Gao, Gang Liu, Jie Ren
In 2016, bulk tellurium was experimentally observed as a remarkable thermoelectric material. Recently, two-dimensional (2D) tellurium, called tellurene, has been synthesized and ha…
Ultralow lattice thermal conductivity and electronic properties of monolayer 1T phase semimetal SiTe2 and SnTe2
Yi Wang, Zhibin Gao, Jun Zhou
2H phase (trigonal prismatic D3h) of layered two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted a lot of interests due to the superior electronic and optoe…
Prediction on Elastic Properties of Nb-doped Ni Systems
Jia Song, Zhibin Gao, Liang Zhang +3
On the basis of the first principles simulation, the structure, formation enthalpy, and mechanical properties (elastic constant, bulk, and shear modulus and hardness) of five Nb-do…
Anisotropic thermal expansion and thermomechanic properties of monolayer -Te
Gang Liu, Zhibin Gao, Jie Ren
Recently, -Te (atomically 2D tellurium) with rectangular crystal structure has been synthesized successfully on highly oriented pyrolytic graphite substrates by using molecular…
Degenerately Doped Transition Metal Dichalcogenides as Ohmic Homojunction Contacts to Transition Metal Dichalcogenide Semiconductors
Zhibin Gao, Zhixian Zhou, David Tomanek
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electroni…
Strain Effects on the Mechanical Properties of Group-V Monolayers with Buckled Honeycomb Structures
Gang Liu, Zhibin Gao, Jian Zhou
Based on first-principles calculations, we study systematically the ideal tensile stress-strain relations of three monoatomic group-V monolayer two dimensional (2D) materials with…
Two-dimensional Mechanical Metamaterials with Unusual Poisson Ratio Behavior
Zhibin Gao, Dan Liu, David Tomanek
We design two-dimensional (2D) mechanical metamaterials that may be deformed substantially at little or no energy cost. Examples of such deformable structures are assemblies of rig…
Unusually low thermal conductivity of atomically thin 2D tellurium
Zhibin Gao, Fang Tao, Jie Ren
Tellurium is a high-performance thermoelectric material due to its superior electronic transport and low lattice thermal conductivity (). Here, we report the ultralow in…
Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
Zhibin Gao, Xiao Dong, Nianbei Li +1
Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab init…