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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 MoSe 2 up to ~60 GPa using multiple experimental techniques and ab-initio calculations. MoSe 2 evolves from an anisotropic two-dimensional layered network to a three-dimensional structure without a structural transition, which is a complete contrast to MoS 2. The role of the chalcogenide anions in stabilizing different layered patterns is underscored by our layer sliding calculations. MoSe 2 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.
 [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:
Grant/Contract Number:
AC02-06CH11357; AC02-76SF00515; NA0001974; FG02-99ER45775; AC02-98CH10886
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2041-1723
Nature Publishing Group
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); SLAC National Accelerator Lab., Menlo Park, CA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States); Stanford Univ., CA (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
36 MATERIALS SCIENCE; physical sciences; materials science; condensed matter; material science
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1214795; OSTI ID: 1221893