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

Ab initio study of electron-phonon interaction in phosphorene

Journal Article · Mon Jun 15 04:00:00 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.

View Accepted Manuscript (DOE)

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) (SC-22); US Air Force Office of Scientific Research (AFOSR)

Grant/Contract Number:: SC0001299; SC0001299

OSTI ID:: 1387065

Alternate ID(s):: OSTI ID: 1184677

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 23 Vol. 91; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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How to resolve a phonon-associated property into contributions of basic phonon modes Cheng, Long; Zhang, Chenmu; Liu, Yuanyue Journal of Physics: Materials, Vol. 2, Issue 4 https://doi.org/10.1088/2515-7639/ab2b7c	journal	August 2019
Unusual thermoelectric transport anisotropy in quasi-two-dimensional rhombohedral GeTe Askarpour, Vahid; Maassen, Jesse Physical Review B, Vol. 100, Issue 7 https://doi.org/10.1103/physrevb.100.075201	journal	August 2019
Controlling thermal conductivity of two-dimensional materials via externally induced phonon-electron interaction Yue, Sheng-Ying; Yang, Runqing; Liao, Bolin Physical Review B, Vol. 100, Issue 11 https://doi.org/10.1103/physrevb.100.115408	journal	September 2019
Origins of significant reduction of lattice thermal conductivity in graphene allotropes Choudhry, Usama; Yue, Shengying; Liao, Bolin Physical Review B, Vol. 100, Issue 16 https://doi.org/10.1103/physrevb.100.165401	journal	October 2019
Mobility anisotropy in monolayer black phosphorus due to scattering by charged impurities Liu, Yue; Low, Tony; Ruden, P. Paul Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/physrevb.93.165402	journal	April 2016
Thermoelectric coefficients of n -doped silicon from first principles via the solution of the Boltzmann transport equation Fiorentini, Mattia; Bonini, Nicola Physical Review B, Vol. 94, Issue 8 https://doi.org/10.1103/physrevb.94.085204	journal	August 2016
Thermoelectric transport in monolayer phosphorene Zare, Moslem; Rameshti, Babak Zare; Ghamsari, Farnood G. Physical Review B, Vol. 95, Issue 4 https://doi.org/10.1103/physrevb.95.045422	journal	January 2017
First-principles study of electron and hole mobilities of Si and GaAs Ma, Jinlong; Nissimagoudar, Arun S.; Li, Wu Physical Review B, Vol. 97, Issue 4 https://doi.org/10.1103/physrevb.97.045201	journal	January 2018
Two-dimensional n -InSe/ p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance Xia, Cong-xin; Du, Juan; Huang, Xiao-wei Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/physrevb.97.115416	journal	March 2018
Intrinsic phonon-limited charge carrier mobilities in thermoelectric SnSe Ma, Jinlong; Chen, Yani; Li, Wu Physical Review B, Vol. 97, Issue 20 https://doi.org/10.1103/physrevb.97.205207	journal	May 2018
Simultaneously high electron and hole mobilities in cubic boron-V compounds: BP, BAs, and BSb Liu, Te-Huan; Song, Bai; Meroueh, Laureen Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/physrevb.98.081203	journal	August 2018
Charge carrier mobility in systems with local electron-phonon interaction Prodanović, Nikola; Vukmirović, Nenad Physical Review B, Vol. 99, Issue 10 https://doi.org/10.1103/physrevb.99.104304	journal	March 2019
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
Mobility of two-dimensional materials from first principles in an accurate and automated framework Sohier, Thibault; Campi, Davide; Marzari, Nicola Physical Review Materials, Vol. 2, Issue 11 https://doi.org/10.1103/physrevmaterials.2.114010	journal	November 2018
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
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
charge transport
defects
electron-phonon interaction
materials and chemistry by design
mechanical behavior
optics
phonons
phosphorene
solar (photovoltaic)
solar (thermal)
solid state lighting
spin dynamics
synthesis (novel materials)
synthesis (scalable processing)
synthesis (self-assembly)
thermal conductivity
thermoelectric
thermoelectrics

Ab initio study of electron-phonon interaction in phosphorene

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