Structural Stability and Electronic and Optical Properties of Bulk WS2 from First-Principles Investigations

Chen, Shuang; Pan, Yong; Wang, Dajun; Deng, Hong

doi:10.1007/s11664-020-08475-2

Cited by 74 publications

(22 citation statements)

References 75 publications

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“…In addition, the formation of S‐S bond is attributed to the charge interaction between S and S atoms in FeS 2 . The calculated bond length of S‐S bond is 2.178 Å for the cubic FeS 2 and 2.253 Å for the orthorhombic FeS 2 , which are in good agreement with the other results 69,70 . It is worth noticing that the band segregation of S(3 p‐ ) state and Fe(3 d‐ ) state would reduce the electronic transfer at the Fermi level.…”

Section: Resultssupporting

confidence: 88%

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Pan

2021

Int J Energy Res

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Summary Although the FeS2 is a promising electrocatalyst for hydrogen storage, the electronic and optical properties of the hydrogenated FeS2 are unclear. To solve these problems, we apply the first‐principles calculations to study the hydrogenated behavior, electronic and optical properties of H‐doped FeS2. The results show that the hydrogen is easy to store in cubic FeS2 compared to the orthorhombic FeS2. The reason is that the large interstice of cubic structure can enhance the interaction between H and FeS2. The narrow band gap of FeS2 improves the electronic transfer and enhances the catalytic activity. The hydrogenated FeS2 shows the strong electronic interaction between H and FeS2. The electronic structure shows that the hydrogenated FeS2 is attributed to the formation of H‐S and H‐Fe bonds. Finally, the adsorption spectrum affirms that the hydrogenated cubic FeS2 improves the electronic jump between the occupied state and the empty state.

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Section: Resultssupporting

confidence: 88%

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Pan

2021

Int J Energy Res

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“…These compounds are formed by alternating metal and chalcogenide layers. The unstable MX 2 -layers can be stabilized by the intercalation of metal atoms between dichalcogenide layers [ 3 , 4 , 5 , 6 , 7 , 8 , 9 ]. Intercalation or cationic substitution affect significantly the physical properties of MX 2 based compounds [ 8 , 9 , 10 , 11 , 12 ].…”

Section: Introductionmentioning

confidence: 99%

Effect of the Order-Disorder Transition on the Electronic Structure and Physical Properties of Layered CuCrS2

et al. 2021

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The work reports a comprehensive study of the Seebeck coefficient, electrical resistivity and heat capacity of CuCrS2 in a wide temperature range of 100–740 K. It was shown that the value of the Seebeck coefficient is significantly affected by the sample treatment procedure. The order-to-disorder (ODT) phase transition was found to cause a metal-insulator transition (MIT). It was established that the ODT diminishes the Seebeck coefficient at high temperatures (T > 700 K). The DFT calculations of the CuCrS2 electronic structure showed that the localization of copper atoms in octahedral sites makes the band gap vanish due to the MIT. The decrease of CuCrS2 electrical resistivity in the ODT temperature region corresponds to the MIT.

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“…In this paper, the structural stability of the three Mo 5 SiB 2 is measured by thermodynamic stability and dynamical stability [48,49]. It is obvious that the thermodynamic stability is measured by cohesive energy (ΔE) and enthalpy of formation (ΔH) [50,51], which are given by [52]:…”

Section: Model and Calculated Methodsmentioning

confidence: 99%

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

Pan

2021

Int J of Quantum Chemistry

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Mo 5 SiB 2 is an ideal candidate for high temperature material. Although the D8 l -Mo 5 SiB 2 has been published, the other phases and the related properties of Mo 5 SiB 2 are still unclear. Here, two possible Mo 5 SiB 2 phases (D8 m -Mo 5 SiB 2 and Cmcm-Mo 5 SiB 2 ) are predicted by using the first principles method. The structural stability, mechanical properties, melting point and electronic structure of Mo 5 SiB 2 are studied. The results show that the D8 m -Mo 5 SiB 2 and Cmcm-Mo 5 SiB 2 are thermodynamically and dynamically stables. The calculated bulk elastic modulus, shear modulus and Young's modulus of the Cmcm-Mo 5 SiB 2 are close to D8 l -Mo 5 SiB 2 . In addition, the predicted Cmcm-Mo 5 SiB 2 has high melting point (2518.5 C) compared to the D8 l -Mo 5 SiB 2 and D8 m -Mo 5 SiB 2 . In particular, the predicted D8 m -Mo 5 SiB 2 exhibits better plasticity than the D8 l -Mo 5 SiB 2 . The calculated density of states and Mulliken overlap population shows that the D8 m -Mo 5 SiB 2 and Cmcm-Mo 5 SiB 2 all exhibit metallic behavior. The metallic behavior mainly depends on the electronic interaction between Mo atom and B atom near Fermi level. Furthermore, the bond length of Mo-B bond in the D8 m -Mo 5 SiB 2 is longer than the other two structures, which may be the reason why the ductility of the former is better than the latter. K E Y W O R D S first-principles method, mechanical properties, melting point, Mo 5 SiB 2 , structural prediction 1 | INTRODUCTION The search for excellent high-temperature materials is also a big challenge for the development of modern industrial [1-8]. Mo 5 SiB 2 ternary silicide is regarded as an ideal candidate material for aero-engine turbine blades and industrial gas turbine hot-end components because of its high melting point, good mechanical properties and good oxidation resistance [9-15]. In 1957, Nowotny et al. have been studied the phase diagram of Mo-Si-B ternary silicide by using the phase diagram method. The Mo-Si-B ternary phase is discovered for the first time [16]. In 1958, Aronsson discovered by powder photography that this Mo-Si-B ternary phase has a body-centered tetragonal structure (D8 l ) similar to Cr 5 B 3 , and gave its lattice parameters a = b = 6.02 Å, c = 11.07 Å [17]. As we all know, the good oxidation resistance, excellent mechanical properties and good ductility are necessary conditions for high temperature materials [18][19][20][21][22][23][24]. In terms of mechanical properties, Mo 5 SiB 2 ternary silicide has high single crystal elastic constants at room temperature (RT): C 11 = 480 GPa, C 33 = 415 GPa, C 12 = 166 GPa, C 13 = 197GPa, C 44 = 174GPa and C 66 = 143 GPa [25]. Furthermore, the bulk elastic modulus, shear modulus and Young's modulus of Mo 5 SiB 2 are 271GPa, 152GPa and 385GPa, which indicate that Mo 5 SiB 2 is an extremely high temperature material [26]. In addition, it is found that there are numerous dislocations in the Mo 5 SiB 2 crystal, which will benefit its ductility [27,28]. In terms of oxidation resistance, Akinc et al. have been ...

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Structural Stability and Electronic and Optical Properties of Bulk WS2 from First-Principles Investigations

Cited by 74 publications

References 75 publications

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Effect of the Order-Disorder Transition on the Electronic Structure and Physical Properties of Layered CuCrS2

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

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Structural Stability and Electronic and Optical Properties of Bulk WS2 from First-Principles Investigations

Cited by 74 publications

References 75 publications

First‐principles investigation of electronic and optical properties of H‐doped FeS 2

First‐principles investigation of electronic and optical properties of H‐doped FeS 2

Effect of the Order-Disorder Transition on the Electronic Structure and Physical Properties of Layered CuCrS2

Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2

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Product

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First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

First‐principles investigation of electronic and optical properties of H‐doped FeS ₂

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂