First-principles calculations of the structural and optoelectronic properties of BSb 1−x As x ternary alloys in zinc blende structure

Benchehima, Miloud; Abid, Hamza; Benchikh, K.

doi:10.1016/j.matchemphys.2017.06.009

Cited by 13 publications

(4 citation statements)

References 47 publications

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“…this table, it can be noted that for the compounds in the zinc phase, the band gap calculated in mBJ is in agreement with the theoretical values using the same approximation and quite close to the experimental values [36,37]. In the compound BAs, the band gap obtained using WC-GGA is closer to the theoretical value of the reference[38,18,40]. Using mBJ, the band gap is slightly higher than the experimental one and matches that obtained byBenchehima et al [40].…”

supporting

confidence: 77%

Ab initio calculation of the structural, electronic, thermal, optical properties of BAs, BP, BN and BBi coumpounds : optoelectronic application

Megdoud¹,

Lakel

Tairi

et al. 2023

Preprint

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Ab initio calculations were carried out on the structural, electronic, and thermal and optical properties of the binary compounds BP ,BAs,BN and BP in the different phases zinc blende (B3), NaCl (B1), CsCl (B2), NiAs (B8) and wirtzite (B4).We used the augmented linearized plane wave method (FP-LAPW) based on the functional theory of density (DFT). The exchange-correlation potential (XC) was processed through the generalized gradient approximation developed by Wu-Cohen (WC-GGA) to optimize the appropriate structural parameters. Moreover, the modified Becke-Johnson (mBJ) method is applied to determine the electronic band structure of BP, BAs, BN and BBi semiconductors. The thermal effects on certain macroscopic properties of binary compounds and alloys have been studied using the quasi-harmonic model of Debye, in which the phononic effects are considered. The dielectric function, refractive index, absorption coefficient and reflectivity has studied of optical properties. The results assert that the zinc blende structure is the stable phase with an indirect band gap.

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supporting

confidence: 77%

Ab initio calculation of the structural, electronic, thermal, optical properties of BAs, BP, BN and BBi coumpounds : optoelectronic application

Megdoud¹,

Lakel

Tairi

et al. 2023

Preprint

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“…It is an essential elastic parameter connected to the bonding strength of a solid, and it is used as a fundamental quantity for the calculation of material's hardness [24]. Moreover, the material with the highest bulk modulus has the lowest compressibility [25].…”

Section: Equation Of State Parametersmentioning

confidence: 99%

First Principles Study of High-Pressure Phases of ScN

et al. 2021

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We report the results of first-principles total-energy calculations for structural properties of scandium nitride (ScN) semiconductor compound in NaCl-type (B1), CsCl-type (B2), zincblende-type (B3), wurtzite-type (B4), NiAs-type (B81), CaSi-type (Bc), B-Sn-type (A5), and CuAu-type (L10) structures. Calculations have been performed with the use of the all-electron full-potential linearized augmented plane wave FP-LAPW method based on density-functional theory (DFT) in the generalized gradient approximation (GGA) for the exchange correlation energy functional. We predict a new phase transition from the most stable cubic NaCl-type structure (B1) to the B-Sn-type one (A5) at 286.82 GPa with a direct band-gap energy of about 1.975 eV. Our calculations show that ScN transforms from the orthorhombic CaSi-type structure (Bc) to A5 at 315 GPa. In agreement with earlier ab initio works, we find that B1 phase transforms to Bc, L10, and B2 structures at 256.27 GPa, 302.08 GPa, and 325.97 GPa, respectively. The electronic structure of A5 phase shows that ScN exhibits a direct band-gap at X point, with Eg of about 1.975 eV.

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“…Both parameters ideality factor and series resistance (Rs) have been extracted from the intercept and the slope of the line. We defined the function H (I) by replacing the value of and the characteristics (I-V) in equation (5). The plot of H (I) as a function of (I) at different temperatures is shown in Figure 2 b.…”

Section: Chattopadhyay Modelmentioning

confidence: 99%

“…Recently, (III-V) semiconductors have received a great deal of attention for the fabrication of microwave devices as well as integrated circuits used in modern high-speed optical communication systems [1][2][3][4]. Among the most widely used III-V compounds are GaN, GaAs, GaP, and InP, because of their band gap to their wide band gaps, stability at high temperatures, electron mobility, hardness, low iconicity and high terminal conductivity [4][5][6][7][8]. InP binary compound belongs to a family of III-V semiconductors which is widely used in the manufacture of electronic components such as Schottky diode (MS), metal-isolate-semiconductor (MIS) structure, MOS, transistor,….etc [9][10][11][12].…”

Section: I1 Introductionmentioning

confidence: 99%

Extraction of the electrical parameters of the Au/InSb/InP Schottky diode in the temperature range (300 K- 425 K)

Sadoun¹

2020

Int. J. Energetica

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In this work, we have presented a theoretical study of Au/InSb/InP Schottky diode based on current-voltage (I-V) measurement in the temperature range ( 300 K- 425 K). Electrical parameters of Au/InSb/InP such as barrier height (Φb), ideality factor and series resistance have been calculated by employing the conventional (I-V), Norde, Cheung and Chattopadhyay methods. Measurements show that the Schottky barrier height (SBH), ideality factor and series resistance, RS for Au/InSb/InP Schottky diode in the temperature range (300 K–425 K) are 0.602-0.69eV, 1.683-1.234 and 84.54-18.95 (Ω), respectively. These parameters were extracted using Atlas-Silvaco-Tcad logical.

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First-principles calculations of the structural and optoelectronic properties of BSb 1−x As x ternary alloys in zinc blende structure

Cited by 13 publications

References 47 publications

Ab initio calculation of the structural, electronic, thermal, optical properties of BAs, BP, BN and BBi coumpounds : optoelectronic application

Ab initio calculation of the structural, electronic, thermal, optical properties of BAs, BP, BN and BBi coumpounds : optoelectronic application

First Principles Study of High-Pressure Phases of ScN

Extraction of the electrical parameters of the Au/InSb/InP Schottky diode in the temperature range (300 K- 425 K)

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