P6<sub>3</sub>/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Fan, Qingyang; Zhang, Wenzhu; Song, Yanxing; Zhang, Wei; Yun, Sining

doi:10.1088/1361-6641/ab76ae

Cited by 30 publications

(17 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…First-principles calculations based on density functional theory (DFT) are among the most reliable and popular microscopic theories in material science. This method has a high ability to predict the material structures and properties [ 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ]. Yang et al [ 21 ] predicted a novel high-pressure superhard BN phase at high pressure through a developed particle swarm optimization (PSO) algorithm.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

et al. 2020

Self Cite

View full text Add to dashboard Cite

The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the Pmn21 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that Pmn21-AlN and Pmn21-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. Pmn21-AlN, Pmn21-GaN and Pmn21-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the Pmn21 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.

show abstract

Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

et al. 2020

Self Cite

View full text Add to dashboard Cite

show abstract

“…Here, the directional dependence of anisotropy was calculated using the ElAM code, [ 54 ] the ElAM code has theoretically predicted the anisotropy of many materials. [ 55–60 ] As proposed in other papers, if the 3D distribution of Young's modulus and shear modulus is a regular sphere, then the material is isotropic, otherwise it is anisotropic. [ 55–60 ] From Figure 3a and 4a, it is clear that the shear modulus and Young's modulus of P 4/ mbm BN exhibit the mechanical anisotropy properties.…”

Section: Resultsmentioning

confidence: 99%

“…[ 55–60 ] As proposed in other papers, if the 3D distribution of Young's modulus and shear modulus is a regular sphere, then the material is isotropic, otherwise it is anisotropic. [ 55–60 ] From Figure 3a and 4a, it is clear that the shear modulus and Young's modulus of P 4/ mbm BN exhibit the mechanical anisotropy properties. To quantify the size of mechanical anisotropy, we also use the ratio of the maximum value to the minimum value of shear modulus and Young's modulus in some directions as parameters to characterize the size of mechanical anisotropy, where the maximum value and the minimum value do not necessarily appear in the same direction.…”

Section: Resultsmentioning

confidence: 99%

A Novel BN Polymorph in P4/mbm Phase with a (4,4) Nanotube

Zhao

Chen

et al. 2021

Physica Status Solidi (b)

View full text Add to dashboard Cite

Herein, based on density functional theory, a new boron nitride structure derived from diamond is designed, and its stability is also proved. The new boron nitride structure is denoted as P4/mbm BN. The elastic moduli (bulk modulus, shear modulus, and Young's modulus) of P4/mbm BN are slightly greater than those of C72 and T carbon, and the shear modulus and Young's modulus are larger than those of P‐4m2 B7N7, B11N11, and B15N15. The shear modulus and Young's modulus of P4/mbm BN exhibit a smaller mechanical anisotropy than that of P‐4m2 B7N7, B11N11, and B15N15, where P‐4m2 B15N15 exhibits the greatest mechanical anisotropy of shear modulus and Young's modulus. The anisotropy of shear modulus in the (100), (010) plane of P‐4m2 B15N15 is 26.5 times that of P4/mbm BN, and the mechanical anisotropy of Young's modulus in (110) plane of P‐4m2 B15N15 is 35.6 times that of P4/mbm BN. P4/mbm BN is a wide and indirect bandgap semiconductor material with bandgap of 4.8 eV. Compared with silicon carbide and gallium nitride, P4/mbm BN has a wider bandgap, it might be more suitable for making high temperature, high frequency, radiation resistance, and high‐power devices.

show abstract

“…Lately, a growing number of studies have been conducted in the field of novel semiconductor materials, such as III-V nitride compound [1][2][3][4][5][6][7][8][9], other III-V compound materials [13][14][15][16][17][18][19][20], carbon-based [14][15][16][17][18][19][20][21], and silicon-based [22][23][24][25][26][27][28]. The structural properties, electronic properties, mechanical attributes, and stableness of the BN polymorph in the Pnma structure were investigated, utilizing first-principles calculations by the Cambridge Serial Total Energy Package (CASTEP) plane-wave code, which was studied by Ma et al [1].…”

Section: Introductionmentioning

confidence: 99%

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

et al. 2020

Self Cite

View full text Add to dashboard Cite

Three direct semiconductor materials and one indirect semiconductor material, Pm−3n XN (X = B, Al, Ga, In), are investigated in our work, employing density functional theory (DFT), where the structural properties, stability, elastic properties, elastic anisotropy properties and electronic properties are included. The shear modulus G and bulk modulus B of Pm−3n BN are 290 GPa and 244 GPa, respectively, which are slightly less than the values of B and G for c-BN and Pnma BN, while they are larger than those of C64 in the I41/amd phase. The shear modulus of Pm−3n BN is the greatest, and the shear modulus of C64 in the I41/amd phase is the smallest. The Debye temperatures of BN, AlN, GaN and InN are 1571, 793, 515 and 242 K, respectively, using the elastic modulus formula. AlN has the largest anisotropy in the Young’s modulus, shear modulus, and Poisson‘s ratio; BN has the smallest elastic anisotropy in G; and InN has the smallest elastic anisotropy in the Poisson’s ratio. Pm−3n BN, AlN, GaN and InN have the smallest elastic anisotropy along the (111) direction, and the elastic anisotropy of the E in the (100) (010) (001) planes and in the (011) (101) (110) planes is the same. The shear modulus and Poisson’s ratio of BN, AlN, GaN and InN in the Pm−3n phase in the (001), (010), (100), (111), (101), (110), and (011) planes are the same. In addition, AlN, GaN and InN all have direct band-gaps and can be used as a semiconductor within the HSE06 hybrid functional.

show abstract

P6₃/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Cited by 30 publications

References 55 publications

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

A Novel BN Polymorph in P4/mbm Phase with a (4,4) Nanotube

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

Contact Info

Product

Resources

About

P63/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap

Cited by 30 publications

References 55 publications

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

A Novel BN Polymorph in P4/mbm Phase with a (4,4) Nanotube

Physical Properties of XN (X = B, Al, Ga, In) in the Pm−3n phase: First-Principles Calculations

Contact Info

Product

Resources

About

P6₃/mmc-Ge and their Si–Ge alloys with a mouldable direct band gap