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Quasiparticle energies and dielectric functions of diamond polytypes

Journal Article · · Physical Review Materials
 [1];  [1];  [2];  [3]
  1. Univ. of Texas, Austin, TX (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Tokyo Institute of Technology (Japan)
+ Show Author Affiliations
In this work, we perform ab initio many-body Green’s function calculations to investigate the quasiparticle energies and optical properties of diamond polytypes that have been predicted to be producible via a pressure-induced structural phase transition from carbon nanotube solids.We find, through quasiparticle band-structure calculations within the GW approximation, that the band gaps of two hexagonal (2H- and 4H-type) polytypes of diamond differ significantly from that of cubic diamond as well as from that of the crystalline sp3 carbon phase with a body-centered-tetragonal structure, called bct C4. We also examine the dielectric functions of three polytypes of diamond (cubic, 2H, and 4H) by employing the GW plus Bethe-Salpeter equation approach. The calculated optical absorption spectra are found to be distinct from each other. The lattice mismatches of carbon layers of these diamond polytypes are very small and the total-energy differences are also small. Our work opens up the possibility of fabricating diamond superlattices with various electronic and optoelectronic properties by utilizing and controlling the different stacking sequences of carbon layers.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
Japan Society for the Promotion of Science (JSPS); Ministry of Education, Culture, Sports, Science and Technology (MEXT); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1544359
Alternate ID(s):
OSTI ID: 1404747
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 5 Vol. 1; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Cited By (3)

Near-field thermionic-thermophotovoltaic energy converters journal May 2019
Ab initio dielectric response function of diamond and other relevant high pressure phases of carbon journal November 2019
Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory journal July 2019

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36 MATERIALS SCIENCE