Ab initio study of electron-phonon interaction in phosphorene

Liao, Bolin; Zhou, Jiawei; Qiu, Bo; Dresselhaus, Mildred S.; Chen, Gang

doi:10.1103/PhysRevB.91.235419

Title: Ab initio study of electron-phonon interaction in phosphorene

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.91.235419· OSTI ID:1387065

Liao, Bolin ^[1]; Zhou, Jiawei ^[1]; Qiu, Bo ^[1]; Dresselhaus, Mildred S. ^[1]; Chen, Gang ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

The monolayer of black phosphorus, or “phosphorene,” has recently emerged as a two-dimensional semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport properties so far rely on the deformation potential approximation, which is in general not directly applicable to anisotropic materials since the deformation along one specific direction can scatter electrons traveling in all directions. We perform a first-principles calculation of the electron-phonon interaction in phosphorene based on density functional perturbation theory and Wannier interpolation. Our calculation reveals that (1) the high anisotropy provides extra phase space for electron-phonon scattering, and (2) optical phonons have appreciable contributions. Both effects cannot be captured by the deformation potential calculations. Furthermore, our simulation predicts carrier mobilities ~170 cm²/Vs for both electrons and holes at 300 K, and a thermoelectric figure of merit $zT$ of up to 0.14 in $$p$$-type impurity-free phosphorene at 500 K.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: SC0001299; FG02-09ER46577; FA9550-10-1-0533

OSTI ID:: 1387065

Alternate ID(s):: OSTI ID: 1184677

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 91, Issue 23; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 150 works

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Non Radiative Processes in Phosphorene Tea, Eric; Hin, Celine MRS Advances, Vol. 1, Issue 22 https://doi.org/10.1557/adv.2016.104	journal	January 2016
Nanocomposites for thermoelectrics and thermal engineering Liao, Bolin; Chen, Gang MRS Bulletin, Vol. 40, Issue 9 https://doi.org/10.1557/mrs.2015.197	journal	September 2015
First principles calculations of solid-state thermionic transport in layered van der Waals heterostructures Wang, Xiaoming; Zebarjadi, Mona; Esfarjani, Keivan Nanoscale, Vol. 8, Issue 31 https://doi.org/10.1039/c6nr02436j	journal	January 2016
Dramatically improving thermoelectric performance of topological half-Heusler compound LuPtSb via hydrostatic pressure Huang, Shan; Liu, Xiaowei; Zheng, Wenwen Journal of Materials Chemistry A, Vol. 6, Issue 41 https://doi.org/10.1039/c8ta07350c	journal	January 2018
The excellent TE performance of photoelectric material CdSe along with a study of Zn(Cd)Se and Zn(Cd)Te based on first-principles Zhong, Qi; Dai, Zhenhong; Liu, Jianye RSC Advances, Vol. 9, Issue 44 https://doi.org/10.1039/c9ra04748d	journal	January 2019
Electron mean-free-path filtering in Dirac material for improved thermoelectric performance Liu, Te-Huan; Zhou, Jiawei; Li, Mingda Proceedings of the National Academy of Sciences, Vol. 115, Issue 5 https://doi.org/10.1073/pnas.1715477115	journal	January 2018
Ab initio effective deformation potentials of phosphorene and consistency checks Elahi, Mohammad; Pourfath, Mahdi Journal of Physics: Condensed Matter, Vol. 30, Issue 22 https://doi.org/10.1088/1361-648x/aabdf4	journal	May 2018
Theory of the phonon side-jump contribution in anomalous Hall effect Xiao, Cong; Liu, Ying; Xie, Ming Physical Review B, Vol. 99, Issue 24 https://doi.org/10.1103/physrevb.99.245418	journal	June 2019
Applications of Phosphorene and Black Phosphorus in Energy Conversion and Storage Devices Pang, Jinbo; Bachmatiuk, Alicja; Yin, Yin Advanced Energy Materials, Vol. 8, Issue 8 https://doi.org/10.1002/aenm.201702093	journal	December 2017
Thermal conductivities of phosphorene allotropes from first-principle calculations: a comparative study Zhang, J.; Liu, H. J.; Cheng, L. arXiv https://doi.org/10.48550/arxiv.1601.07302	preprint	January 2016
Electron-phonon interaction and transport properties of metallic bulk and monolayer transition metal dichalcogenide TaS$_2$ Hinsche, Nicki Frank; Thygesen, Kristian Sommer arXiv https://doi.org/10.48550/arxiv.1709.06842	text	January 2017
Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs and BSb Liu, Te-Huan; Song, Bai; Meroueh, Laureen arXiv https://doi.org/10.48550/arxiv.1807.02732	text	January 2018
PAW mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications Behera, Sushant Kumar; Deb, Pritam arXiv https://doi.org/10.48550/arxiv.1807.03240	text	January 2018
Controlling Thermal Conductivity of Two-dimensional Materials via Externally Induced Phonon-Electron Interaction Yue, Sheng-Ying; Yang, Runqing; Liao, Bolin arXiv https://doi.org/10.48550/arxiv.1904.11011	text	January 2019
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials Poncé, Samuel; Li, Wenbin; Reichardt, Sven arXiv https://doi.org/10.48550/arxiv.1908.01733	text	January 2019

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
electron-phonon interaction
thermoelectrics
phosphorene
solar (photovoltaic)
solar (thermal)
solid state lighting
phonons
thermal conductivity
thermoelectric
defects
mechanical behavior
charge transport
spin dynamics
materials and chemistry by design
optics
synthesis (novel materials)
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Title: Ab initio study of electron-phonon interaction in phosphorene

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