<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mtext>In</mml:mtext><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mtext>Ga</mml:mtext><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>alloys for transparent electronics

Peelaers, Hartwin; Steiauf, Daniel; Varley, Joel B.; Janotti, Anderson; Walle, Chris G. Van de

doi:10.1103/physrevb.92.085206

Cited by 114 publications

(59 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For C i , we find only the 4þ charge state stable in In 2 O 3 , while in ZnO and Ga 2 O 3 C O charge states lower than 4þ also occur. The difference can be explained by noting the band alignment between the materials studied here, which shows that In 2 O 3 has the lowest-lying CBM [40]. Hence, the right-hand side of the formation-energy plot in Fig.…”

Section: A Trends In Behavior Of C Impurities In Transparent Conductmentioning

confidence: 90%

Carbon as a Shallow Donor in Transparent Conducting Oxides

et al. 2014

View full text Add to dashboard Cite

Carbon is a common unintentional impurity in oxide semiconductors. We use hybrid density functional theory to calculate the electronic and structural properties of carbon impurities in ZnO, In 2 O 3 , and Ga 2 O 3 -materials that are used as transparent conductors. In each of these semiconducting oxides, we find that carbon is most likely to occupy the cation site under most electronic and chemical potential conditions. In ZnO, C Zn acts as a shallow double donor and exhibits large local breathing-mode relaxations. In In 2 O 3 and Ga 2 O 3 , C acts as a shallow donor and moves off the cation site to become threefold oxygen coordinated. In all three oxides, C cation exhibits modest formation energies, indicating that these species will be likely to incorporate. Our results indicate that C impurities are suitable donor dopants in these oxides and will contribute to background n-type conductivity if unintentionally present.

show abstract

Section: A Trends In Behavior Of C Impurities In Transparent Conductmentioning

confidence: 90%

Carbon as a Shallow Donor in Transparent Conducting Oxides

et al. 2014

View full text Add to dashboard Cite

show abstract

“…As in polar materials in general, the phonon modes that dominate electron-phonon coupling in β-Ga 2 O 3 are the polar LO phonon modes 43 and show a diverging behavior as → 0.…”

Section: A Electron-phonon Coupling Matrix Elementsmentioning

confidence: 93%

Vibrational and electron-phonon coupling properties of β-Ga2O3 from first-principles calculations: Impact on the mobility and breakdown field

Mengle

Kioupakis

2019

AIP Advances

View full text Add to dashboard Cite

The wide band gap semiconductor β-Ga 2 O 3 shows promise for applications in high-power and high-temperature electronics. The phonons of β-Ga 2 O 3 play a crucial role in determining its important material characteristics for these applications such as its thermal transport, carrier mobility, and breakdown voltage. In this work, we apply predictive calculations based on density functional theory and density functional perturbation theory to understand the vibrational properties, phonon-phonon interactions, and electron-phonon coupling of β-Ga 2 O 3 . We calculate the directionally dependent phonon dispersion, including the effects of LO-TO splitting and isotope substitution, and quantify the frequencies of the infrared and Raman-active modes, the sound velocities, and the heat capacity of the material. Our calculated optical-mode Grüneisen parameters reflect the anharmonicity of the monoclinic crystal structure of β-Ga 2 O 3 and help explain its low thermal conductivity. We also evaluate the electron-phonon coupling matrix elements for the lowest conduction band to determine the phonon mode that limits the mobility at room temperature, which we identified as a polar-optical mode with a phonon energy of 29 meV. We further apply these matrix elements to estimate the breakdown field of β-Ga 2 O 3 . Our theoretical characterization of the vibrational properties of β-Ga 2 O 3 highlights its viability for high-power electronic applications and provides a path for experimental development of materials for improved performance in devices.

show abstract

“…The phonon spectra and electron-phonon coupling were calculated on a 30×30×30 q-grid using the density functional perturbation theory (DFPT) [30] and maximally localized wannier functions [31][32][33][34]. Phonon-assisted optical absorption process could be analyzed by the second-order time-dependent perturbation theory with electron-phonon coupling [14][15][16]21], which was applied to some semiconductors, such as silicon, SnO and so on. The bandgap of HSE functional also gave the value of the scissor shift of the gap in the calculations about phonon-assisted indirect absorption process.…”

Section: Methodsmentioning

confidence: 99%

“…When the photon energy * yongliu@ysu.edu.cn is greater than the indirect bandgap minus (plus) the absorbed (emitted) phonon energy, the phonons can assist the indirect optical absorptions process. Besides silicon, phonon-assisted optical absorptions are also studied in other materials [17][18][19][20][21], which all have indirect bandgap but application potential in photoelectric devices. Considering the powerful cooling performance of BAs and the comparability of electronic structure to silicon, BAs holds plenty of promise in the next-generation photoelectric devices.…”

Section: Introductionmentioning

confidence: 99%

Direct and indirect optical absorptions of cubic BAs and BSb

Wan

Guo

et al. 2019

Opt. Express

View full text Add to dashboard Cite

Recently, boron arsenide (BAs) has been measured high thermal conductivity in the experiments, great encouraging for the low-power photoelectric devices. Therefore, in the present work, we have systematically investigated the direct and indirect optical absorptions of BAs and BSb and the doping effect of congeners by using first-principles calculations. We obtain the absorption onset corresponding to the value of indirect bandgap by considering the phonon-assisted second-order optical absorptions. And the redshift of absorption onset, enhancement and smoothness of optical absorptions spectra are also captured in the temperature-dependent calculations. In order to introduce one-order absorptions into the visible range, the doping effect of congeners on optical absorptions is studied without the assists of phonon. It is found that the decrease of local direct bandgap after doping derives from either the small bandgap in the prototypical III-V semiconductors or CBM locating at Rc point. Thus, doping of congeners can improve the direct optical absorptions in visible range.

show abstract

(InxGa1−x)2O3alloys for transparent electronics

Cited by 114 publications

References 38 publications

Carbon as a Shallow Donor in Transparent Conducting Oxides

Carbon as a Shallow Donor in Transparent Conducting Oxides

Vibrational and electron-phonon coupling properties of β-Ga2O3 from first-principles calculations: Impact on the mobility and breakdown field

Direct and indirect optical absorptions of cubic BAs and BSb

Contact Info

Product

Resources

About