A first-principles study on the promising thermoelectric properties of SnX (X = S, Se, Te) compounds.

SnSe has emerged as an outstanding thermoelectric material due to its exceptional performance. In this study, first-principles calculations are employed to investigate the thermoelectric properties of materials within the SnX family, where X can be either S, Se, or Te. Initially, we assessed the stability of SnX (X = S, Se, Te). We found that SnS exhibits better mechanical and thermal stability than SnSe and SnTe. We then conduct phonon and electronic transport analysis. Following the general rule that heavier atoms have lower thermal conductivity, SnTe demonstrates lower thermal conductivity due to its low group velocity compared with SnS and SnSe. Regarding electrical transport properties, the band gaps for SnS, SnSe, and SnTe are 0.56, 0.54, and 0.35 eV, respectively. Notably, the small band gap and higher degeneracy in its band valleys for SnTe make it more effective for achieving a high power factor. The maximum ZT values are determined to be 1.41, 1.41, and 1.87 for SnS, SnSe, and SnTe, respectively. Remarkably, ZTmax of SnTe exceeds that of SnSe by 32.6%. Overall, the results clearly demonstrate that SnTe exhibits superior thermoelectric properties compared to SnSe and SnS. This study provides valuable insights into the electronic structure, thermal conductivity, and mechanical and thermal stability of materials within the SnSe family, such as SnS or SnTe, without the need for extensive and costly experimental work.

Synergistic modulation of electrical and thermal transport toward promising n-type MgOCuSbSe2 thermoelectric performance by MO-intercalated CuSbSe2.

The layered ternary CuSbSe2 semiconductor with ultralow thermal conductivity is particularly suitable for thermoelectric applications. Nevertheless, its poor electrical conductivity greatly lowers the dimensionless figure of merit ZT and accordingly limits its thermoelectric applications. Here, we use first-principles calculations combined with semi-classical Boltzmann transport theory to evaluate the thermoelectric properties of MO-intercalated (M = Mg, Ca, Sr, and Ba) CuSbSe2. Compared with CuSbSe2, MO-intercalated CuSbSe2 semiconductors, as a new class of semiconductors, host distorted lattices with low symmetry monoclinic structures. Such a structure feature provides desired channels for electron transport between adjacent layers and accordingly enhances electrical transport properties. Meanwhile, the MO intercalation effectively softens phonons and gives rise to an ultralow lattice thermal conductivity in MOCuSbSe2. These synergistically yield a high figure of merit ZT of ∼4.17 for MgO-intercalated CuSbSe2 at 200 K with electron doping being n = 1018 cm-3. Our study provides an effective route to improve the thermoelectric performance of layered CuSbSe2 by designing new multicomponent thermoelectric compounds with alternatively stacked [CuSbSe2] (electronic conduction units) and [MO] (electronic insulation units) layers. The approach can be extended to similar chalcostibite compounds for screening and designing thermoelectric materials.

Differences in Chemical Constituents between Dalbergia oliveri Heartwood and Sapwood and Their Effect on Wood Color.

The purpose of this study was to characterize and quantify the chemical constituents of heartwood and sapwood of Dalbergia oliveri extract in order to investigate the chemical components that determine the formation of heartwood's color. In this work, the types of pigments in heartwood and sapwood extract were analyzed using UV-Visible (UV) Spectrophotometer, and the main pigment components of heartwood and sapwood extract were identified and quantified using ultra-high performance liquid chromatography-mass spectrometry (UHPLC-MS). The results showed that the difference in content of the main components between heartwood and sapwood of Dalbergia oliveri was slight, and the lignin structure between heartwood and sapwood is basically identical; flavonoid pigments were found to be the primary chromophoric components of heartwood and sapwood extract. However, a total of 21 flavonoids were identified in heartwood and sapwood, of which the unique substances to heartwood were vitexin, isorhamnetin, and pelargonidin, and the content of isoliquiritigenin, formononetin, and biochanin A were 253, 37, and 583 times higher in the heartwood than in the sapwood, respectively, which could be the main pigment components affecting the significant color difference between heartwood and sapwood of Dalbergia oliveri. These results will provide a foundation for revealing the underlying mechanism of color difference between heartwood and sapwood and provide a theoretical basis for wood coloring.

Individual cascade annealing in BCC tungsten: effects of size and spatial distributions of defects.

To investigate effects of size and spatial distributions of defects from primary damage to annealing of an individual cascade, molecular dynamics (MD) and object kinetic Monte Carlo (OKMC) are applied for simulating cascade generation and annealing. MD cascade simulations of tungsten are carried out with two typical embedded atom method potentials for cascade energies in the range from 0.1 to 100 keV at 300 K. The simulation results show that even though the number of survival defects varies slightly, these two potentials produce very different interstitial cluster (IC) size distribution and defect spatial distribution with cascade energies larger than 30 keV. Furthermore, OKMC is used to model individual cascade annealing. It demonstrates that larger-sized ICs and closely distributed SIAs in the cascade region will induce a much higher recombination fraction for individual cascade annealing. Therefore, special attention should be paid to the size and spatial distributions of defects for primary damage in the multi-scale simulation framework.

The Prevalence, Genetic Characterization, and Evolutionary Analysis of Porcine Pegivirus in Guangdong, China.

Porcine pegivirus (PPgV) is a member of the Pegivirus genus in the Flaviviridae family. PPgV is an emerging virus that has been discovered in swine herds in Germany, the United States, China, Poland, Italy, and the United Kingdom, indicating a wide geographical distribution. In this retrospective study, 339 pig serum samples were collected from 20 different commercial swine farms located in nine cities in Guangdong Province, China, from 2016 to 2018, to investigate the prevalence and genetic diversity of PPgV in this geographical region. PPgV was detected in 55% (11/20) of the farms using nested reverse transcription PCR, with 6.2% (21/339) of pigs testing positive for PPgV. The yearly PPgV-positive rate increased from 2.6% to 7.5% between 2016 and 2018. Sequencing of PPgV-positive samples identified two complete polyprotein genes and seven partial NS5B genes from different farms. Comparative analysis of the polyprotein genes revealed that PPgV sequences obtained in this study showed 87.4%-97.2% similarity at the nucleotide level and 96.5%-99.4% similarity at the amino acid level with the reference sequences. Sequence alignment and phylogenetic analysis of the complete polyprotein gene and partial NS5B and NS3 genes demonstrated a high genetic similarity with the samples from the USA. The finding of the wide distribution of PPgV in swine herds in Guangdong Province will contribute to the understanding of the epidemiological characteristics and genetic evolution of PPgV in China.

Detection and Genetic Characterization of Atypical Porcine Pestivirus in Piglets With Congenital Tremors in Southern China.

Atypical porcine pestivirus (APPV) is an RNA virus newly discovered from swine in Asia, Europe, and the Americas. This novel virus has been confirmed as the cause of congenital tremor (CT) in piglets, which causes extensive economic losses to the swine industry. To investigate the genetic diversity and evolutionary relationship of APPV in China, 83 piglet samples with severe CT clinical signs were obtained from 12 commercial swine farms in 3 provinces of Southern China. RT-PCR revealed that the positive rates of APPV were as high as 100% (12/12) for the swine farms and 90.4% (75/83) for the samples. Subsequently, 21 positive samples and 3 positive samples were selected for partial E2 gene and complete polyprotein gene sequencing, respectively. Phylogenetic analysis showed that 62.5% of the sequences belonged to a novel APPV clade provisionally named genotype 3, which showed 81.0-82.1% sequence identity to genotypes 1 and 2. Amino acid sequence alignment showed that E2 protein of genotype 3 has three specific mutation sites, namely I19V, Y82F, and N107G. The results of the present study demonstrate that a novel APPV subgenotype, which is widely distributed in severe CT clinical samples in Southern China, was genetically diverse. We advocate for the inclusion of genotype 3 during revision of the APPV typing method.