DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)

Ali, M. A.; Hossain, Moazzem; Uddin, M. M.; Islam, A. K. M. A.; Jana, Debnarayan; Naqib, S. H.

doi:10.1016/j.jallcom.2020.158408

Cited by 59 publications

(35 citation statements)

References 104 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…6(a). It illustrates large absorption capacity mainly in the ultraviolet region, which suggests that the studied materials are not transparent, can crucially be used in UV surface-disinfection device, medical autoclave, medical sterilizer equipment and even to design some optoelectronic devices [31]. The trend of photoconductivity spectra follows the same route of α(𝜔) as expected.…”

Section: Optical Spectrasupporting

confidence: 56%

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Hossain

Ali

Uddin

et al. 2021

Journal of Applied Physics

View full text Add to dashboard Cite

In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson's ratio), electronic, optical, and thermodynamic properties of novel boron-rich compounds B 6 X (X = S, Se) have been explored using density functional theory. The estimated structural lattice parameters were consistent with the prior report. The mechanical and dynamical stability of these compounds have been established theoretically. The materials are brittle in nature and elastically anisotropic. The value of fracture toughness, K IC for the B 6 S and B 6 Se are ~ 2.07 MPam 0.5 , evaluating the resistance to limit the crack propagation inside the materials. Both B 6 S and B 6 Se compounds possess high hardness values in the range 31-35 GPa, and have the potential to be prominent members of the class of hard compounds. Strong covalent bonding and sharp peak at low energy below the Fermi level confirmed by partial density of states (PDOS) resulted in the high hardness. The profile of band structure, as well as DOS, assesses the indirect semiconducting nature of the titled compounds. The comparatively high value of Debye temperature (Θ D ), minimum thermal conductivity (K min ), lattice thermal conductivity (k ph ), low thermal expansion coefficient, and low density suggest that both boron-rich chalcogenides might be used as thermal management materials. Large absorption capacities in the mid ultraviolet region (3.2-15 eV) of the studied materials and low reflectivity (~16 %) are significantly noted. Such favorable features give promise to the compounds under investigation to be used in UV surface-disinfection devices as well as medical sterilizer equipment applications. Excellent correlations are found among all the studied physical properties of these compounds.

show abstract

Section: Optical Spectrasupporting

confidence: 56%

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Hossain

Ali

Uddin

et al. 2021

Journal of Applied Physics

View full text Add to dashboard Cite

show abstract

“…The conductivity in the basal plane is exhibited by H-K, Γ-M, and L-H that are larger than those of c-direction. Thus, the conductivity is higher in the basal plane than that of c-direction for Zr 2 SeC, which is typical for MAX phases [21,30,52].…”

Section: Electronic Properties and Bonding Naturementioning

confidence: 88%

“…[1]. Moreover, researchers are also trying to manipulate the composition and structure to achieve better combination of the properties such as different alloys/solid solutions [13][14][15][16][17][18][19][20][21], M 2 A 2 X [22][23][24] and M 3 A 2 X 2 [25], rare-earth i-MAX phases [26,27], 212 MAX phases [28][29][30], 314 MAX phases [28,31], MAX phase borides [6,[32][33][34][35][36][37][38]and two-dimensional (2D) MAX phase derivatives termed MXenes [39,40].…”

Section: Introductionmentioning

confidence: 99%

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

Ali

Qureshi

2021

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…It is instructive to note that the machinability indices of TaX (X = P, As) are comparable to widely mentioned MAX phase nanolaminates and other layered ternary and binary compounds including topological systems [5][6][7][125][126][127][128][129][130] . The high hardness of TaP is quite remarkable and exceeds that for many MAX phase compounds and related systems 120,[125][126][127][128][129][130][131][132][133][134] . The high bond hardness of TaP found from bond hardness calculations supports the findings from the analysis of elastic constants and moduli of this WSM.…”

Section: Discussionmentioning

confidence: 99%

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Naher

Naqib

2021

Sci Rep

119

View full text Add to dashboard Cite

In recent days, study of topological Weyl semimetals have become an active branch of physics and materials science because they led to realization of the Weyl fermions and exhibited protected Fermi arc surface states. Therefore, topological Weyl semimetals TaX (X = P, As) are important electronic systems to investigate both from the point of view of fundamental physics and potential applications. In this work, we have studied the structural, elastic, mechanical, electronic, bonding, acoustic, thermal and optical properties of TaX (X = P, As) in detail via first-principles method using the density functional theory. A comprehensive study of elastic constants and moduli shows that both TaP and TaAs possesses low to medium level of elastic anisotropy (depending on the measure), reasonably good machinability, mixed bonding characteristics with ionic and covalent contributions, brittle nature and relatively high Vickers hardness with a low Debye temperature and melting temperature. The minimum thermal conductivities and anisotropies of TaX (X = P, As) are calculated. Bond population analysis supports the bonding nature as predicted by the elastic parameters. The bulk electronic band structure calculations reveal clear semi-metallic features with quasi-linear energy dispersions in certain sections of the Brillouin zone near the Fermi level. A pseudogap in the electronic energy density of states at the Fermi level separating the bonding and the antibonding states indicates significant electronic stability of tetragonal TaX (X = P, As).The reflectivity spectra show almost non-selective behavior over a wide range of photon energy encompassing visible to mid-ultraviolet regions. High reflectivity over wide spectral range makes TaX suitable as reflecting coating. TaX (X = P, As) are very efficient absorber of ultraviolet radiation. Both the compounds are moderately optically anisotropic owing to the anisotropic nature of the electronic band structure. The refractive indices are very high in the infrared to visible range. All the energy dependent optical parameters show metallic features and are in complete accord with the underlying bulk electronic density of states calculations.

show abstract

DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)

Cited by 59 publications

References 104 publications

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Contact Info

Product

Resources

About

DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)

Cited by 59 publications

References 104 publications

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Newly synthesized MAX phase Zr2SeC: DFT insights into physical properties towards possible applications

An ab-initio study on structural, elastic, electronic, bonding, thermal, and optical properties of topological Weyl semimetal TaX (X = P, As)

Contact Info

Product

Resources

About

Newly synthesized MAX phase Zr₂SeC: DFT insights into physical properties towards possible applications