Electronic Structure of PbS, PbSe, and PbTe

Dalven, Richard

doi:10.1016/s0081-1947(08)60203-9

Cited by 79 publications

(27 citation statements)

References 69 publications

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“…6 Shows a band gap, and b band edges in PbTe as a function of temperature as adopted from experiments. 35,60,68 The computed free carrier concentrations in c under Te-rich, and Te-poor conditions, agree well with the experiments. Eg(T) correspond to concentrations computed using band gap and band edge energies as function of temperature in defect formation energy (DFE), and Eg(T = 0 K) correspond to concentrations computed using DFE with band gap of 0.2 eV and band edges at T = 0 K. Experimental data for free carrier concentrations is adopted from Refs.…”

Section: Hse+soc+g0w0supporting

confidence: 65%

“…The positive sign of the temperature coefficient is interesting since most semiconductors have a negative temperature coefficient. This unusual behavior of the band gap with temperature is explained based on the downward shift of the valence band edge at the L point in the Brillouin zone 31,60 to about 400 K with negative temperature coefficient between 2 and 3 × 10 −4 eV K −1 (Fig. 6b).…”

Section: Te and Te 2þmentioning

confidence: 94%

“…Optical experiment measurements 31,42,60,61 have shown that the band gap increases linearly with temperature (at constant pressure) up to 400 K (Fig. 6a), and approaches a constant value of 0.36 eV at higher temperature.…”

Section: Te and Te 2þmentioning

confidence: 99%

“…6b) are taken into account based on the available experimental data. 35,60 The experimental data in Fig. 6c and d is from Hall measurements [34][35][36][37] done between 77-100 K on quenched samples that are annealed at a much higher temperature range, between 400 and 1100 K. Therefore carrier concentrations from the charge neutrality condition (Eq.…”

Section: Te and Te 2þmentioning

confidence: 99%

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First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

et al. 2017

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Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. Here we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling, and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G 0 W 0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials. INTRODUCTIONThe dopability of semiconductor materials plays a decisive role in device performance. Dopability refers to the carrier concentration limits achievable in a semiconductor material. These limits are set by the compensating intrinsic (or native) defects and the solubility of extrinsic dopants. The computational prediction of dopability has a multi-decade history in microelectronic and optoelectronic materials (e.g. III-V compounds, 1 transparent conducting oxides 2,3 ). Successful computational prediction of dopability has been enabled by the accurate description of native defect chemistry, their formation energies and the absolute position of band edges in these materials.

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Section: Hse+soc+g0w0supporting

confidence: 65%

Section: Te and Te 2þmentioning

confidence: 94%

Section: Te and Te 2þmentioning

confidence: 99%

Section: Te and Te 2þmentioning

confidence: 99%

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First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

et al. 2017

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“…They has been largely used in infrared detectors, as infrared lasers in fiber optics, as thermoelectric materials, in solar energy panels, and in window coatings [2,3]. One of their interesting properties is their narrow fundamental energy band gap [4,5]; that is why, these IV-VI semiconductors are useful in optoelectronic devices such as lasers and detectors [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure

Othman¹

2013

JMP

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The elastic properties of lead sulfur selenium are studied using first-principles calculations. The geometry optimized structural parameters for PbS 0.5 Se 0.5 under different pressures are listed. The lattice parameter increase with increasing pressure, but enthalpy is constant. However, parameter B and Y decrease and parameter S increase with increasing pressure. The elastic constants satisfy the traditional mechanical stability conditions for these ternary mixed crystals. The elastic modulus as two functions of pressure from 0 -10 GPa are obtained. The calculated elastic constants C ij decrease but with different rates under increasing pressure.

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Excessive Increase in the Optical Band Gap of Near‐Infrared Semiconductor Lead (II) Sulfide via the Incorporation of Amino Acids

Lang

Brif

Polishchuk

et al. 2022

Advanced Optical Materials

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Incorporation of organic molecules into the crystal lattice of biominerals is one of Nature's main strategies to modify the structure, morphology, and specific physical properties of the mineral host. Inspired by this biostrategy, it is shown that several semiconductors, whose band gaps are in the ultraviolet or visible absorption spectrum, can incorporate individual amino acids (AAs) into their crystalline structures. Interestingly, such incorporation is accompanied by an increase in the optical band gap of semiconductor hosts, resulting from an internal quantum confinement effect. In this work, this bioinspired route of band gap tuning is applied for the first time to a semiconductor with a near‐infrared (NIR) band gap. Indeed individual AAs are found to become incorporated into the crystalline structure of lead (II) sulfide (PbS). It is shown that this incorporation induces an expansion of the PbS unit cell as well as changes in the morphology. Moreover, an unprecedented increase of up to 40–50% in the optical band gap is observed in the case of cysteine and lysine incorporation.

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Electronic Structure of PbS, PbSe, and PbTe

Cited by 79 publications

References 69 publications

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure

Excessive Increase in the Optical Band Gap of Near‐Infrared Semiconductor Lead (II) Sulfide via the Incorporation of Amino Acids

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