Ab-initio Exploration of Structural, Electronic, Optical and Transport Properties of Rb2Te Photocathodes
Abstract
Using state-of-the-art first-principles calculations based on hybrid density functional theory, we investigate the key material properties governing photoemission in Rb2Te for photocathode applications. Multiple crystalline phases of Rb2Te are examined, among which the α-and ω-phases are found to be both dynamically and mechanically stable. These phases exhibit exceptionally low lattice thermal conductivities of 0.27 Wm−1K−1 and 1.61 Wm−1K−1 for the α-and ω-phases, respectively. Analysis of phonon transport reveals that low-frequency acoustic and optical modes dominate the lattice thermal conductivity. Furthermore, the calculated intrinsic electron mobilities are 22.11 cm2V−1 s−1 for the α-phase and 20.91 cm2V−1 s−1 for the ω-phase, while the corresponding hole mobilities are significantly lower, at 0.46 cm2V−1 s−1 and 0.14 cm2V−1 s−1, respectively. The limited carrier mobility is primarily attributed to strong scatterings of the carriers by the polar optical phonons. This work provides microscopic insight into the electronic, vibrational, elastic, and transport properties of Rb2Te and its suitability for photocathode applications.
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BibTeX
@misc{aryal2026abinitio,
title = {{Ab-initio Exploration of Structural, Electronic, Optical and Transport Properties of Rb2Te Photocathodes}},
author = {Sandip Aryal and Gaoxue Wang and Enrique R. Batista},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010827/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010827/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Ab-initio Exploration of Structural, Electronic, Optical and Transport Properties of Rb2Te Photocathodes
AU - Sandip Aryal
AU - Gaoxue Wang
AU - Enrique R. Batista
PY - 2026
DA - 2026/10/22
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010827/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010827/v1
AB - Using state-of-the-art first-principles calculations based on hybrid density functional theory, we investigate the key material properties governing photoemission in Rb2Te for photocathode applications. Multiple crystalline phases of Rb2Te are examined, among which the α-and ω-phases are found to be both dynamically and mechanically stable. These phases exhibit exceptionally low lattice thermal conductivities of 0.27 Wm−1K−1 and 1.61 Wm−1K−1 for the α-and ω-phases, respectively. Analysis of phonon transport reveals that low-frequency acoustic and optical modes dominate the lattice thermal conductivity. Furthermore, the calculated intrinsic electron mobilities are 22.11 cm2V−1 s−1 for the α-phase and 20.91 cm2V−1 s−1 for the ω-phase, while the corresponding hole mobilities are significantly lower, at 0.46 cm2V−1 s−1 and 0.14 cm2V−1 s−1, respectively. The limited carrier mobility is primarily attributed to strong scatterings of the carriers by the polar optical phonons. This work provides microscopic insight into the electronic, vibrational, elastic, and transport properties of Rb2Te and its suitability for photocathode applications.
ER -