Electron effective masses of ScxAl1−xN and AlxGa1−xN from first-principles calculations of unfolded band structure

Balestra, Luigi; Gnani, Elena; Reggiani, Susanna

doi:10.1063/5.0115512

Cited by 3 publications

(1 citation statement)

References 24 publications

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“…Compared to metal materials, ternary chalcogenide compounds often exhibit wide band gap (E g ), and present significant potential as birefringent materials [14][15][16]. It is well known that semiconductors' conductivity is inversely proportional to carriers' effective mass [17]. The LiAlTe 2 possesses a large effective mass of carriers, which would suppress carriers' mobility.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties for Li_1-xAg_xAlTe₂ alloys: potential transparent conductive material

Kang,

Wang,

Yang

et al. 2024

Phys. Scr.

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Using the hybrid functionals combining the special quasi-random structure methods, the properties of LiAlTe2, AgAlTe2, and their alloys (Li1-xAgxAlTe2) are studied. Our study confirms that both LiAlTe2 and AgAlTe2 are direct wide-band gap semiconductors. Moreover, LiAlTe2 possesses high transmittance in the visual light region. Lattice constants and volume of Li1-xAgxAlTe2 alloys satisfy Vegard's law. The band gaps express nonlinear behavior with the component x, and the optical bowing parameter (bEg) is 0.13. The carriers’ effective mass for Li1-xAgxAlTe2 alloys is rapidly decreased by the presence of Ag. When Ag component reaches 0.125, the electron (hole) effective mass is 0.225 (0.271) m0 (m0: static electron’s mass), and the band gap is 3.034 eV. Low transition temperature suggests Li1-xAgxAlTe2 alloys are stable under experimental conditions. Meanwhile, the Li1-xAgxAlTe2 alloys express excellent ductility, which is beneficial for future flexible device applications. Wide band gap, smaller electron (hole) effective mass, thermodynamic stability, and high transmittance in the visual light region indicate Li0.875Ag0.125AlTe2 alloy is a promising transparent conductive material.

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Section: Introductionmentioning

confidence: 99%

Electronic and optical properties for Li_1-xAg_xAlTe₂ alloys: potential transparent conductive material

Kang,

Wang,

Yang

et al. 2024

Phys. Scr.

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Al1−xScxSbyN1−y: An opportunity for ferroelectric semiconductor field effect transistor

Guo,

Kong,

Guo

2024

Sci. China Phys. Mech. Astron.

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For the in-memory computation architecture, a ferroelectric semiconductor field-effect transistor (FeSFET) incorporates ferroelectric material into the FET channel to realize logic and memory in a single device. The emerging group III nitride material Al1−xScxN provides an excellent platform to explore FeSFET, as this material has significant electric polarization, ferroelectric switching, and high carrier mobility. However, steps need to be taken to reduce the large band gap of ∼5 eV of Al1−xScxN to improve its transport property for in-memory logic applications. By state-of-the-art first principles analysis, here we predict that alloying a relatively small amount (less than ∼5%) of Sb impurities into Al1−xScxN very effectively reduces the band gap while maintaining excellent ferroelectricity. We show that the co-doped Sb and Sc act cooperatively to give a significant band bowing leading to a small band gap of ∼1.76 eV and a large polarization parameter ∼0.87 C/m2, in the quaternary Al1−xScxSbyN1−y compounds. The Sb impurity states become more continuous as a result of interactions with Sc and can be used for impurity-mediated transport. Based on the Landau-Khalatnikov model, the Landau parameters and the corresponding ferroelectric hysteresis loops are obtained for the quaternary compounds. These findings indicate that Al1−xScxSbyN1−y is an excellent candidate as the channel material of FeSFET.

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Effective phonon dispersion and low field transport in AlxGa1−xN alloys using supercells: An ab initio approach

Datta,

Sharma,

Hosseinigheidari

et al. 2024

Journal of Applied Physics

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To investigate the transport properties in random alloys, it is important to model the alloy disorder using supercells. Although computationally expensive, the local disorder in the system is accurately captured as translational symmetry that is imposed on the system over larger length scales. Additionally, in supercells, the error introduced by self-image interaction between the impurities is reduced. In this work, we have investigated the Effective Phonon Dispersion (EPD) and transport properties, from first principle calculations using supercells in AlxGa1−xN alloy systems. Using an in-house developed code for phonon-band unfolding, the EPD of AlGaN is obtained and the individual phonon modes are identified with good agreement with experimental values. Moreover, we report an in-house developed method to calculate low-field transport properties directly from supercells without phonon band unfolding. First, to validate our methods, we have solved the Boltzmann transport equation using Rode’s method to compare the phonon limited mobility in the 4 atom GaN primitive cell and 12 atom GaN supercell. Using the same technique, we have investigated the low field transport in random AlxGa1−xN alloy systems. The quadrupole interaction is included for transport properties of GaN and AlN to accurately capture the physics in these materials. Our calculations show that along with alloy scattering, electron–phonon scattering may also play an important role at room temperature and high-temperature device operation. This technique opens up the path for calculating phonon-limited transport properties in random alloy systems.

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Electron effective masses of ScxAl1−xN and AlxGa1−xN from first-principles calculations of unfolded band structure

Cited by 3 publications

References 24 publications

Electronic and optical properties for Li_1-xAg_xAlTe₂ alloys: potential transparent conductive material

Electronic and optical properties for Li_1-xAg_xAlTe₂ alloys: potential transparent conductive material

Al1−xScxSbyN1−y: An opportunity for ferroelectric semiconductor field effect transistor

Effective phonon dispersion and low field transport in AlxGa1−xN alloys using supercells: An ab initio approach

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Electron effective masses of ScxAl1−xN and AlxGa1−xN from first-principles calculations of unfolded band structure

Cited by 3 publications

References 24 publications

Electronic and optical properties for Li1-xAgxAlTe2 alloys: potential transparent conductive material

Electronic and optical properties for Li1-xAgxAlTe2 alloys: potential transparent conductive material

Al1−xScxSbyN1−y: An opportunity for ferroelectric semiconductor field effect transistor

Effective phonon dispersion and low field transport in AlxGa1−xN alloys using supercells: An ab initio approach

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Electronic and optical properties for Li_1-xAg_xAlTe₂ alloys: potential transparent conductive material

Electronic and optical properties for Li_1-xAg_xAlTe₂ alloys: potential transparent conductive material