Investigation of the mechanical and transport properties of InGeX<sub>3</sub> (X = S, Se and Te) monolayers using density functional theory and machine learning

Shi, Yong-Bo; Chen, Y.H.; Wang, Hao; Cao, Shuo; Zhu, Yan; Chu, M. W.; Shao, Zhufeng; Dong, Hai-Kuan; Qian, Ping

doi:10.1039/d3cp01441j

Cited by 8 publications

(3 citation statements)

References 72 publications

(102 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Second, the accuracy of ML potentials needs to be further improved. 39,40 In this study, we have demonstrated the applicability of ML methods. We first introduce the theory of ML through a feedforward neural network.…”

Section: Introductionmentioning

confidence: 71%

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

Shi,

Chen,

Dong

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 71%

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

Shi,

Chen,

Dong

et al. 2023

Phys. Chem. Chem. Phys.

Self Cite

View full text Add to dashboard Cite

show abstract

“…During structural optimization, all Ti or B atoms and lattice parameters of TiB 4 were fully relaxed. 59–62 To check the dynamical stability, the phonon dispersion of all TiB 4 was measured by applying the phonon model. 63–66…”

Section: Theoretical Methodsmentioning

confidence: 99%

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Pan

2023

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…The elastic modulus, as a fundamental mechanical property of these materials, significantly influences device implementation and strain regulation. To enhance the study of the mechanical properties of materials, researchers have employed the first principles method [45,46]. By utilizing the first principles method, scientists can accurately describe the electronic structure, energetic stability, and interactions of atoms within a material.…”

Section: Mechanical Properties and Modificationmentioning

confidence: 99%

Electrical, optical and mechanical properties of monolayer MoTe₂ for applications in wearable optoelectronic devices

Zhang,

Zhao,

et al. 2024

Phys. Scr.

View full text Add to dashboard Cite

Transition metal dichalcogenides (TMDs) have excellent optical and mechanical properties and has potential application value in wearable optoelectronic response devices. In this paper, MoTe2, a representative material of TMDs, is studied by first principles calculation. The results show that the MoTe2 monolayer has a direct band gap of 1.10eV in the eigenstate, which has a strong light absorption capacity, and can produce a high concentration of photogenerated charge carriers after light absorption. The material is soft in texture and exhibits the unique mechanical properties of layered materials. The effects of biaxial strain and defects on the properties of the materials were analyzed. The results show that the biaxial compression strain can enhance the light absorption curve of the material, enhance the light absorption of the photogenerated carrier, and expand the range of its energy distribution. The tensile strain decreases the value of the photoabsorbance curve and decreases the range of energy distribution of photogenerated carriers. The Mo vacancy defect increases the absorption curve value in the low energy region and broadens the optical response range of the material. The two types of vacancy defects both induce a "discrete" distribution of photogenerated carriers. The Mo vacancy has a significant effect on the elastic modulus and anisotropy properties of the material, resulting in the material changing from ductile to brittle. When Mo vacancy is added, the spatial distribution of elastic modulus of the material also changes greatly. Therefore, MoTe2 has potential application in the field of flexible optoelectronic devices, and its performance can be controlled by stress, vacancy.

show abstract

Investigation of the mechanical and transport properties of InGeX₃ (X = S, Se and Te) monolayers using density functional theory and machine learning

Abstract: Recently, novel 2D InGeTe3 has been successfully synthesized and attracted attention due to its excellent properties.

Cited by 8 publications

References 72 publications

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Electrical, optical and mechanical properties of monolayer MoTe₂ for applications in wearable optoelectronic devices

Contact Info

Product

Resources

About

Investigation of the mechanical and transport properties of InGeX3 (X = S, Se and Te) monolayers using density functional theory and machine learning

Abstract: Recently, novel 2D InGeTe3 has been successfully synthesized and attracted attention due to its excellent properties.

Cited by 8 publications

References 72 publications

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

Investigation of phase transition, mechanical behavior and lattice thermal conductivity of halogen perovskites using machine learning interatomic potentials

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Electrical, optical and mechanical properties of monolayer MoTe2 for applications in wearable optoelectronic devices

Contact Info

Product

Resources

About

Investigation of the mechanical and transport properties of InGeX₃ (X = S, Se and Te) monolayers using density functional theory and machine learning

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Electrical, optical and mechanical properties of monolayer MoTe₂ for applications in wearable optoelectronic devices