Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe2 from First Principles

Champagne, Aurélie; Haber, Jonah B.; Pokawanvit, Supavit; Qiu, Diana Y.; Biswas, Souvik; Atwater, Harry A.; da Jornada, Felipe H.; Neaton, Jeffrey B.

doi:10.1021/acs.nanolett.3c00386

Title: Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe₂ from First Principles

Journal Article · Tue May 09 00:00:00 EDT 2023 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.3c00386· OSTI ID:2293508

^[1]; Haber, Jonah B. ^[1]; Pokawanvit, Supavit ^[2];

^[3];

^[4];

^[5]; Neaton, Jeffrey B. ^[6]

Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)
Stanford University, CA (United States)
Yale University, New Haven, CT (United States)
California Institute of Technology (CalTech), Pasadena, CA (United States). Thomas J. Watson Laboratory of Applied Physics
Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, USA;Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA
Stanford University, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States). Stanford Institute for Materials and Energy Science (SIMES)

The intrinsic weak and highly nonlocal dielectric screening of two-dimensional materials is well-known to lead to high sensitivity of their optoelectronic properties to environment. Less studied theoretically is the role of free carriers in those properties. In this report we use ab initio GW and Bethe-Salpeter equation calculations, with a rigorous treatment of dynamical screening and local-field effects, to study the doping dependence of the quasiparticle and optical properties of a monolayer transition-metal dichalcogenide, 2H MoTe₂. Here we predict a quasiparticle band gap renormalization of several hundreds of meV for experimentally attainable carrier densities and a similarly sizable decrease in the exciton binding energy. This results in an almost constant excitation energy for the lowest-energy exciton resonance with an increasing doping density. Using a newly developed and generally applicable plasmon-pole model and a self-consistent solution of the Bethe-Salpeter equation, we reveal the importance of accurately capturing both dynamical and local-field effects to understand detailed photoluminescence measurements.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Wallonie Bruxelles International

Grant/Contract Number:: AC02-05CH11231; SUB/2021/512815

OSTI ID:: 2293508

Journal Information:: Nano Letters, Vol. 23, Issue 10; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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