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Title: Pressure induced metallization with absence of structural transition in layered molybdenum diselenide

Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures away from the pristine states. Here, we systematically investigated the pressurized behavior of MoSe2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe2 possesses highly tunable transport properties under pressure, determined by the gradual narrowing of its band-gap followed by metallization. The continuous tuning of its electronic structure and band-gap in the range of visible light to infrared suggest possible energy-variable optoelectronics applications in pressurized transition-metal dichalcogenides.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1] ;  [5] ;  [1] ;  [6] ;  [7] ;  [7] ;  [3] ;  [3] ;  [3]
  1. Stanford Univ., Stanford, CA (United States)
  2. Stanford Univ., Stanford, CA (United States); Nanjing Univ., Nanjing (China)
  3. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., Stanford, CA (United States)
  5. Carnegie Inst. of Washington, Argonne, IL (United States); Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
  6. Carnegie Inst. of Washington, Argonne, IL (United States)
  7. Sardar Patel University, Gujarat (India)
Publication Date:
OSTI Identifier:
1188813
Grant/Contract Number:
AC02-06CH11357; AC02-76SF00515; NA0001974; FG02-99ER45775; AC02-98CH10886
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
Advanced Photon Source (APS), Argonne National Laboratory (ANL), Argonne, IL (US); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE physical sciences; materials science; condensed matter