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Title: Semiconducting cubic titanium nitride in the Th 3 P 4 structure

Abstract

We report the discovery of a long-sought-after phase of titanium nitride with stoichiometry Ti3N4 using diamond anvil cell experiments combined with in situ high-resolution x-ray diffraction and Raman spectroscopy techniques, supported by ab initio calculations.

Authors:
 [1];  [1];  [2];  [2];  [3];  [4];  [5];  [1]
  1. Carnegie Inst. of Science, Washington, DC (United States)
  2. George Washington Univ., Washington, DC (United States)
  3. Univ. of Chicago, IL (United States)
  4. Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)
  5. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD). Energy Frontier Research in Extreme Environments (EFree); National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1429605
Alternate Identifier(s):
OSTI ID: 1417691
Report Number(s):
NREL/JA-5K00-70919
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1802612
Grant/Contract Number:  
AC36-08GO28308; SC0001057; FG02-94ER14466; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; photovoltaics; Monte-Carlo; first-principles

Citation Formats

Bhadram, Venkata S., Liu, Hanyu, Xu, Enshi, Li, Tianshu, Prakapenka, Vitali B., Hrubiak, Rostislav, Lany, Stephan, and Strobel, Timothy A. Semiconducting cubic titanium nitride in the Th3P4 structure. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.011602.
Bhadram, Venkata S., Liu, Hanyu, Xu, Enshi, Li, Tianshu, Prakapenka, Vitali B., Hrubiak, Rostislav, Lany, Stephan, & Strobel, Timothy A. Semiconducting cubic titanium nitride in the Th3P4 structure. United States. doi:10.1103/PhysRevMaterials.2.011602.
Bhadram, Venkata S., Liu, Hanyu, Xu, Enshi, Li, Tianshu, Prakapenka, Vitali B., Hrubiak, Rostislav, Lany, Stephan, and Strobel, Timothy A. Mon . "Semiconducting cubic titanium nitride in the Th3P4 structure". United States. doi:10.1103/PhysRevMaterials.2.011602. https://www.osti.gov/servlets/purl/1429605.
@article{osti_1429605,
title = {Semiconducting cubic titanium nitride in the Th3P4 structure},
author = {Bhadram, Venkata S. and Liu, Hanyu and Xu, Enshi and Li, Tianshu and Prakapenka, Vitali B. and Hrubiak, Rostislav and Lany, Stephan and Strobel, Timothy A.},
abstractNote = {We report the discovery of a long-sought-after phase of titanium nitride with stoichiometry Ti3N4 using diamond anvil cell experiments combined with in situ high-resolution x-ray diffraction and Raman spectroscopy techniques, supported by ab initio calculations.},
doi = {10.1103/PhysRevMaterials.2.011602},
journal = {Physical Review Materials},
number = 1,
volume = 2,
place = {United States},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 3 works
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Figures / Tables:

Figure 1 Figure 1: (a) Synchrotron XRD pattern of TiN + N2 mixture before and after laser heating inside the DAC. The inset shows the corresponding diffraction rings on the 2D image plate after laser heating. The tick marks indicate the Bragg peaks from c-Ti3N4 and rs-TiN phases. The black dotted curvemore » represents the calculated pattern of c-Ti3N4. (b) Ball-and-stick model of c-Ti3N4. The coordination polyhedron of (c) Ti and (d) N.« less

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    Works referencing / citing this record:

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