Guoying Gao
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View article: Lithium and Vanadium Intercalation into Bilayer V <sub>2</sub> Se <sub>2</sub> O: Ferrimagnetic–Ferroelastic Multiferroics and Anomalous and Spin Transport
Lithium and Vanadium Intercalation into Bilayer V <sub>2</sub> Se <sub>2</sub> O: Ferrimagnetic–Ferroelastic Multiferroics and Anomalous and Spin Transport Open
Spin splitting in emerging altermagnets is nonrelativistic and momentum dependent, yet energy independent, and localized in momentum space, posing challenges for practical applications. Here, an intercalation‐driven paradigm is proposed fo…
View article: When Energy and Information Revolutions Meet 2D Janus
When Energy and Information Revolutions Meet 2D Janus Open
The depletion of energy sources, worsening environmental issues, and the quantum limitations of integrated circuits for information storage in the post-Moore era, are pressing global concerns. Fortunately, two-dimensional (2D) Janus materi…
View article: Above room temperature multiferroic tunnel junction with the altermagnetic metal CrSb
Above room temperature multiferroic tunnel junction with the altermagnetic metal CrSb Open
Altermagnets with nonrelativistic momentum-dependent spin splitting and compensated net magnetic moments have recently garnered significant interest in spintronics, particularly as pinning layers in magnetic tunnel junctions (MTJs). Howeve…
View article: Electric‐Field‐ and Stacking‐Tuned Antiferromagnetic FeClF Bilayer: The Coexistence of Bipolar Magnetic Semiconductor and Anomalous Valley Hall Effect (Adv. Funct. Mater. 17/2025)
Electric‐Field‐ and Stacking‐Tuned Antiferromagnetic FeClF Bilayer: The Coexistence of Bipolar Magnetic Semiconductor and Anomalous Valley Hall Effect (Adv. Funct. Mater. 17/2025) Open
View article: The Role of Ganyu in Formation of Liver Depression and Spleen Deficiency Syndrome: Analysis From Gut Microbiota
The Role of Ganyu in Formation of Liver Depression and Spleen Deficiency Syndrome: Analysis From Gut Microbiota Open
Background: Diarrhea‐predominant irritable bowel syndrome (D‐IBS) is a clinically common functional intestinal disease, classified into “diarrhea,” “abdominal pain,” and “depression syndrome” categories according to traditional Chinese med…
View article: Electric‐Field‐ and Stacking‐Tuned Antiferromagnetic FeClF Bilayer: The Coexistence of Bipolar Magnetic Semiconductor and Anomalous Valley Hall Effect
Electric‐Field‐ and Stacking‐Tuned Antiferromagnetic FeClF Bilayer: The Coexistence of Bipolar Magnetic Semiconductor and Anomalous Valley Hall Effect Open
Valley polarization from broken inversion symmetry provides a new degree of freedom for carriers, bipolar magnetic semiconductor (BMS) generates a purely spin‐polarized current under a gate voltage, but few systems possess the coexistence …
View article: Thermoelectric transport properties in Janus Rashba semiconductors of monolayer Si2AsSb and Si2SbBi
Thermoelectric transport properties in Janus Rashba semiconductors of monolayer Si2AsSb and Si2SbBi Open
2D Janus Rashba semiconductors, which break both the mirror symmetry in the crystal structure and the spin degeneracy in the energy band, provide a promising platform to optimize thermoelectric performance. Herein, we use first-principles …
View article: The Thermal Transport Properties of Boron-Doped C2n Nanoribbons
The Thermal Transport Properties of Boron-Doped C2n Nanoribbons Open
View article: Ultralow lattice thermal conductivity in bulk and monolayer TlCuSe: a comparative study from first-principles
Ultralow lattice thermal conductivity in bulk and monolayer TlCuSe: a comparative study from first-principles Open
Layered TlCuSe was experimentally found to possess ultralow lattice thermal conductivity due to the weak chemical bond and the strong anharmonicity, however, there is an imaginary frequency in the calculated phonon spectrum based on densit…
View article: Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF
Electronic phase transition, perpendicular magnetic anisotropy and high Curie temperature in Janus FeClF Open
How to enhance the spin polarization, the Curie temperature and the perpendicular magnetic anisotropy (PMA) is crucial for the applications of 2D magnets in spintronic devices. In this work, based on the experimental FeCl 2 flakes and the …
View article: First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure
First-principles calculations of thermoelectric transport properties in WSe2/SnS2 bilayer heterostructure Open
Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat. Commun., 201…
View article: Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity
Excellent Room-Temperature Thermoelectricity of 2D GeP3: Mexican-Hat-Shaped Band Dispersion and Ultralow Lattice Thermal Conductivity Open
Although some atomically thin 2D semiconductors have been found to possess good thermoelectric performance due to the quantum confinement effect, most of their behaviors occur at a higher temperature. Searching for promising thermoelectric…
View article: Comparative investigation of the thermoelectric transport properties of Janus ZrS2Se and ZrS3 bilayers
Comparative investigation of the thermoelectric transport properties of Janus ZrS2Se and ZrS3 bilayers Open
View article: Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer
Strain tunable pudding-mold-type band structure and thermoelectric properties of SnP3 monolayer Open
Recent studies indicated the interesting metal-to-semiconductor transition when layered bulk GeP3 and SnP3 are restricted to the monolayer or bilayer, and the SnP3 monolayer has been predicted to possess high carrier mobility and promising…
View article: Bilayer MSe<sub>2</sub> (M = Zr, Hf) as promising two-dimensional thermoelectric materials: a first-principles study
Bilayer MSe<sub>2</sub> (M = Zr, Hf) as promising two-dimensional thermoelectric materials: a first-principles study Open
Motivated by experimental synthesis of two-dimensional MSe2 (M = Zr, Hf) thin films, we investigate the thermoelectric transport properties of MSe2 (M = Zr, Hf) bilayers by using first-principles calculations and Bolt…
View article: CrO<sub>2</sub>-based heterostructure and magnetic tunnel junction: perfect spin filtering effect, spin diode effect and high tunnel magnetoresistance
CrO<sub>2</sub>-based heterostructure and magnetic tunnel junction: perfect spin filtering effect, spin diode effect and high tunnel magnetoresistance Open
Spin-dependent device density of states in the CrO2/TiO2/CrO2 magnetic tunnel junction.
View article: Electron and phonon transport properties of layered Bi<sub>2</sub>O<sub>2</sub>Se and Bi<sub>2</sub>O<sub>2</sub>Te from first-principles calculations
Electron and phonon transport properties of layered Bi<sub>2</sub>O<sub>2</sub>Se and Bi<sub>2</sub>O<sub>2</sub>Te from first-principles calculations Open
Recent experiments indicated that both layered Bi _2 O _2 Se and Bi _2 O _2 Te are promising thermoelectric materials with low thermal conductivities. However, theoretical study on the thermoelectric properties, especially the phonon trans…
View article: First-Principles Study on the Thermoelectric Properties of FeAsS
First-Principles Study on the Thermoelectric Properties of FeAsS Open
The electronic structure and thermoelectric properties of FeAsS are studied by the first-principles and the Boltzmann transport theory. The results show that FeAsS is a semiconductor with an indirect band gap of 0.73 eV. The dimensionless …
View article: Fermi surface and carrier compensation of pyrite-type <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>PtBi</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> revealed by quantum oscillations
Fermi surface and carrier compensation of pyrite-type revealed by quantum oscillations Open
Large non-saturating magnetoresistance has been observed in various materials and electron-hole compensation has been regarded as one of the main mechanisms. Here we present a detailed study of the angle-dependent Shubnikov -de Haas effect…
View article: Atomic rearrangement from disordered to ordered Pd-Fe nanocatalysts with trace amount of Pt decoration for efficient electrocatalysis
Atomic rearrangement from disordered to ordered Pd-Fe nanocatalysts with trace amount of Pt decoration for efficient electrocatalysis Open
View article: Monolayer PdSe2: A promising two-dimensional thermoelectric material
Monolayer PdSe2: A promising two-dimensional thermoelectric material Open
View article: Tuning the electrocatalytic activity of Pt by structurally ordered PdFe/C for the hydrogen oxidation reaction in alkaline media
Tuning the electrocatalytic activity of Pt by structurally ordered PdFe/C for the hydrogen oxidation reaction in alkaline media Open
Tuning the hydrogen adsorption energy on Pt surface is essential for enhancing the HOR performance in alkaline media.
View article: Convergence of separate orbits for enhanced thermoelectric performance of layered ZrS<sub>2</sub>
Convergence of separate orbits for enhanced thermoelectric performance of layered ZrS<sub>2</sub> Open
Minimizing the band splitting energy to approach orbital degeneracy has been shown as a route to improved thermoelectric performance. This represents an open opportunity in some promising layered materials where there is a separation of p …
View article: Multiple thermal spin transport performances of graphene nanoribbon heterojuction co-doped with Nitrogen and Boron
Multiple thermal spin transport performances of graphene nanoribbon heterojuction co-doped with Nitrogen and Boron Open
View article: Spin-dependent thermoelectric effects in Fe-C6 doped monolayer MoS2
Spin-dependent thermoelectric effects in Fe-C6 doped monolayer MoS2 Open
By using the non-equilibrium Green’s function with density functional theory, we have studied the thermal spin transport properties of Fe-C 6 cluster doped monolayer MoS 2 . The results show that the device has a perfect Seebeck effect und…
View article: Half-metals and half-semiconductors in a transition metal doped SnSe<sub>2</sub> monolayer: a first-principles study
Half-metals and half-semiconductors in a transition metal doped SnSe<sub>2</sub> monolayer: a first-principles study Open
Recently, a new two-dimensional (2D) semiconductor SnSe2 monolayer has been grown by molecular beam epitaxy, and weak ferromagnetic behavior above room temperature in Mn-doped SnSe2 thin films was also observed experi…
View article: Design and electronic transport properties of organic thiophene molecular rectifier with the graphene electrodes
Design and electronic transport properties of organic thiophene molecular rectifier with the graphene electrodes Open
Molecular electronics offers new possibilities for continually miniaturizing the electronic devices beyond the limits of standard silicon-based technologies. There have been significant experimental and theoretical efforts to build thiophe…
View article: Strain-induced thermoelectric performance enhancement of monolayer ZrSe<sub>2</sub>
Strain-induced thermoelectric performance enhancement of monolayer ZrSe<sub>2</sub> Open
Enhancing the thermoelectric performance of monolayer ZrSe2via strain induced band valley engineering.
View article: Thermoelectric transport in monolayer SnSe from first-principles calculations
Thermoelectric transport in monolayer SnSe from first-principles calculations Open
Electron-crystal and phonon-glass are regarded as two essential factors for ideal thermoelectric materials, which require both an enhanced electronic transport and a depressed phononic transport. These two characteristics usually can not c…
View article: High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds
High-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds Open