Preface

Willardson, R.K.; Beer, Albert C.

doi:10.1016/s0080-8784(08)60282-3

Cited by 33 publications

(57 citation statements)

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“…± uy/ω g , y = 1/∆, and P = (1 + y 2 ) 1/2 . Vidali and Cole 24 found that this model dielectric function agrees well with experimental values GaAs [29][30][31][32] .…”

Section: A Model Dielectric Functionsupporting

confidence: 69%

Frequency-dependent dielectric function of semiconductors with application to physisorption

2017

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The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the long-range van der Waals (vdW) interaction for solids and adsorption. In this work, we calculate the frequency-dependent dielectric functions of semiconductors and insulators using the GW method with and without exciton effects, as well as efficient semilocal density functional theory (DFT), and compare these calculations with a model frequency-dependent dielectric function. We find that for semiconductors with moderate band gaps, the model dielectric functions, GW values, and DFT calculations all agree well with each other. However, for insulators with strong exciton effects, the model dielectric functions have a better agreement with accurate GW values than the DFT calculations, particularly in high-frequency region. To understand this, we repeat the DFT calculations with scissors correction, by shifting DFT Kohn-Sham energy gap to match the experimental band gap. We find that scissors correction only moderately improves the DFT dielectric function in low-frequency region. Based on the dielectric functions calculated with different methods, we make a comparative study by applying these dielectric functions to calculate the vdW coefficients (C 3 and C 5 ) for adsorption of rare-gas atoms on a variety of surfaces. We find that the vdW coefficients obtained with the nearly-free electron gas-based model dielectric function agree quite well with those obtained from the GW dielectric function, in particular for adsorption on semiconductors, leading to an overall error of less than 7% for C 3 and 5% for C 5 . This demonstrates the reliability of the model dielectric function for the study of physisorption.2

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“…± uy/ω g , y = 1/∆, and P = (1 + y 2 ) 1/2 . Vidali and Cole 24 found that this model dielectric function agrees well with experimental values GaAs [29][30][31][32] .…”

Section: A Model Dielectric Functionsupporting

confidence: 69%

Frequency-dependent dielectric function of semiconductors with application to physisorption

2017

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“…Because of the metallurgical characteristic of HgCdTe, such as the large gap between solidus and liquidus in CdTe-HgTe pseudo-binary phase diagram shown in Fig. 1, and the high vapour pressure of mercury at the growth temperature, it has been very difficult to grow Hg 1Àx Cd x Te crystals of high-quality and large size [1,2]. Here after, the starting charge or its equivalent melt will be expressed as Hg 1Àz Cd z Te, where z is the composition of the starting charge or the melt.…”

Section: Introductionmentioning

confidence: 99%

A two-stage technique for single crystal growth of HgCdTe using a pressurized Bridgman method

Wang

Han

et al. 2004

Journal of Crystal Growth

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“…Their solubility in polar organic solvents and their thermal instability combine to make these compounds potential candidates as unimolecular precursors for the thermolytic preparation of metal sulfide materials. This property has ramifications for the more thermally labile metal selenolates and tellurolates, which potentially could serve as precursors in the preparation of compositions such as HgTe or Hg 1 - x Cd x Te, materials displaying interesting electrical and optical properties …”

Section: Introductionmentioning

confidence: 99%

Mercury Thiolato Complexes: Syntheses, Crystal Structures, and Decomposition Pathways

et al. 1996

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Complexes of the general formula ClHgSR (R ) benzyl, neopentyl, isopropyl) and the mercury bis(thiolate) compound [Hg(SBz) 2 ] ∞ each have been prepared and characterized by single crystal X-ray diffraction. ClHgSBz‚TMEDA crystallizes in the triclinic space group P1 h with cell constants a ) 8.136( 2) Å, b ) 9.958(7) Å, c ) 11.834(3) Å, R ) 108.71(2)°, β ) 92.93(2)°, γ ) 109.05(2)°, and Z ) 2. Refinement of 2534 observed reflections yields R ) 0.050 and R w ) 0.056. [ClHgS-iso-Pr] ∞ crystallizes in the monoclinic space group C2 with cell constants a ) 21.430(7) Å, b ) 4.678(2) Å, c ) 6.724(2) Å, β ) 90.43(2)°, and Z ) 2. Refinement of 528 observed reflections yields R ) 0.039 and R w ) 0.033. [ClHg(S-neo-Pent)‚0.5Py] ∞ crystallizes in the monoclinic space group C2 with cell constants a ) 16.732-(2) Å, b ) 11.200(1) Å, c ) 11.929(2) Å, β ) 104.21(1)°, and Z ) 4. Refinement of 2561 observed reflections yields R ) 0.035 and wR 2 ) 0.081. [Hg(SBz) 2 ] ∞ crystallizes in the monoclinic space group C2/c with cell constants a ) 22.599(4) Å, b ) 4.334(1) Å, c ) 29.566-(5) Å, β ) 106.76( 1)°, and Z ) 8. Refinement of 1264 observed reflections yields R ) 0.036 and wR 2 ) 0.116. The solid-state thermal decompositions of the chloromercury thiolate compounds have been studied and the XRPD patterns of the resultant solid-state materials were obtained. The formation of Hg 2 Cl 2 is observed upon thermolysis of [ClHg(S-neo-Pent)‚0.5 Py] ∞ or [ClHgS-iso-Pr] ∞ at 200 °C, whereas ClHgSBz‚TMEDA produces HgS under identical conditions. Upon mixing equimolar quantities of HgCl 2 and Ph 3 CSH in EtOH, moderately crystalline HgS is produced at ambient temperature. The volatile products liberated during the thermal decomposition have been isolated and characterized by GC/ MS techniques. For the cases involving the production of HgS from ClHgSR (R ) Bz, Ph 3 C), the reaction coproduct was identified as RCl. In the instances where Hg 2 Cl 2 was synthesized from ClHgSR (R ) iso-Pr, neo-Pent), R-(S) n -R (n ) 2, 3, 4) have been identified. The decomposition pathways of the various chloromercurythiolate compounds are discussed, and mechanisms consistent with the observed reaction products are presented.

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Preface

Cited by 33 publications

References 0 publications

Frequency-dependent dielectric function of semiconductors with application to physisorption

Frequency-dependent dielectric function of semiconductors with application to physisorption

A two-stage technique for single crystal growth of HgCdTe using a pressurized Bridgman method

Mercury Thiolato Complexes: Syntheses, Crystal Structures, and Decomposition Pathways

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