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Title: Pressure tuning the lattice and optical response of silver sulfide

 [1];  [2];  [3]
  1. Department of Physics, Stanford University, Stanford, California 94305, USA
  2. Scintillation Materials Research Center, Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA
  3. Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA, Department of Geological Sciences, Stanford University, Stanford, California 94305, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
Grant/Contract Number:
AC02-05CH11231; AC02-76SF00515
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 108; Journal Issue: 26; Related Information: CHORUS Timestamp: 2018-02-14 14:18:32; Journal ID: ISSN 0003-6951
American Institute of Physics
Country of Publication:
United States

Citation Formats

Zhao, Zhao, Wei, Hua, and Mao, Wendy L. Pressure tuning the lattice and optical response of silver sulfide. United States: N. p., 2016. Web. doi:10.1063/1.4954801.
Zhao, Zhao, Wei, Hua, & Mao, Wendy L. Pressure tuning the lattice and optical response of silver sulfide. United States. doi:10.1063/1.4954801.
Zhao, Zhao, Wei, Hua, and Mao, Wendy L. 2016. "Pressure tuning the lattice and optical response of silver sulfide". United States. doi:10.1063/1.4954801.
title = {Pressure tuning the lattice and optical response of silver sulfide},
author = {Zhao, Zhao and Wei, Hua and Mao, Wendy L.},
abstractNote = {},
doi = {10.1063/1.4954801},
journal = {Applied Physics Letters},
number = 26,
volume = 108,
place = {United States},
year = 2016,
month = 6

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4954801

Citation Metrics:
Cited by: 2works
Citation information provided by
Web of Science

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  • Binary transition metal chalcogenides have attracted increasing attention for their unique structural and electronic properties. High pressure is a powerful tool for tuning the lattice and electronic structure of transition metal chalcogenides away from their pristine states. In this work, we systematically studied the in situ structural and optical behavior of silver sulfide (Ag{sub 2}S) under pressure by synchrotron X-ray diffraction and infrared spectroscopy measurements in a diamond anvil cell. Upon compression, Ag{sub 2}S undergoes structural symmetrization accompanied by a series of structural transitions while the crystallographic inequivalence of the two Ag sites is maintained. Electronically, pressure effectively tunes themore » ambient semiconducting Ag{sub 2}S into a metal at ∼22 GPa. Drude model analysis shows that the optical conductivity evolves significantly, reaching the highest value of 100 Ω{sup −1} cm{sup −1} at ∼40 GPa. Our results highlight the structural and electronic tunability of silver chalcogenides as a function of pressure and suggest the potential of Ag{sub 2}S as a platform for developing optical and opto-electronic applications.« less
  • Here, we performed first-principles calculations within the framework of real-space time-dependent density functional theory for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorptionmore » energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.« less
  • We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less
  • First principles calculations have been carried out to analyze structural, elastic, and dynamic stability of yttrium sulphide (YS) under hydrostatic compression. The comparison of enthalpies of rocksalt type (B1) and CsCl type cubic (B2) structures determined as a function of compression suggests the B1 → B2 transition at ∼49 GPa (the same transition occurs at ∼48 GPa at 300 K). Various physical quantities such as zero pressure equilibrium volume, bulk modulus, and pressure derivative of bulk modulus have been derived from the theoretically determined equation of state. The single crystal elastic constants derived from the energy strain method agree well with the experimentalmore » values. The activation barrier between B1 and B2 phases calculated at transition point is ∼17/mRy/f.u. Our lattice dynamic calculations show that at ambient condition, the B1 phase is lattice dynamically stable, and frequencies of phonon modes in different high symmetry directions of Brillouin zone agrees well with experimental values. The B2 phase also is dynamical stable at ambient condition as well as at ∼49 GPa, supporting our static lattice calculation. The effect of temperature on volume and bulk modulus of the YS in B1 phase has also been examined. The superconducting temperature of ∼2.78 K determine at zero pressure agrees well with experimental data. The effect of pressure is found to suppress the superconducting nature of this material.« less