A.M. Adam , A.K. Diab , Zainab M.H. El-Qahtani , P. Petkov , M. Ataalla
{"title":"Investigations of structural and thermoelectric properties of Cu2Se and Cu2-xAgxSe alloys","authors":"A.M. Adam , A.K. Diab , Zainab M.H. El-Qahtani , P. Petkov , M. Ataalla","doi":"10.1016/j.ssc.2025.115877","DOIUrl":"10.1016/j.ssc.2025.115877","url":null,"abstract":"<div><div>An easy and promising avenue to recover waste heat is about to be opened by thermoelectric power materials. Cu<sub>2</sub>Se and based thermoelectric materials were synthesized and investigated in this piece of work. The thermoelectric properties of Cu<sub>2</sub>Se were successfully tailored with an additive of Ag-traces. Cu<sub>2-x</sub>Ag<sub>x</sub>Se alloys (x = 0.01, 0.03, 0.05) were synthesized via simple melting at 1200 K. It was found that the addition of Ag-doping resulted in significant decrease of the electrical conductivity along with an increase of the Seebeck coefficient due to the presence of point-defects and the phonon scattering. The thermoelectric power factor was calculated and found at interesting values at high temperatures. The highest power factor was recorded at 60 μW/m.K<sup>2</sup>, observed for the measuring temperature of 473 K. Electronic thermal conductivity was significantly reduced because of the scattering due to Ag-doping and presence of defects. Also, existence of secondary phase helped to reduce the lattice and the total thermal conductivity. Finally, increased ZT was achieved for the Ag-doped alloys. The findings of this work showed that the maximum ZT value is achieved for Cu<sub>1.95</sub>Ag<sub>0.05</sub>Se material at 0.03, obtained at 473 K.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115877"},"PeriodicalIF":2.1,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Weixiang Hao , Ran Ji , Liyao Zhu , Silu Huang , Yikun Zhang
{"title":"Structural, magnetic and cryogenic magnetocaloric properties in Gd2CrFeO6 ceramic oxide","authors":"Weixiang Hao , Ran Ji , Liyao Zhu , Silu Huang , Yikun Zhang","doi":"10.1016/j.ssc.2025.115876","DOIUrl":"10.1016/j.ssc.2025.115876","url":null,"abstract":"<div><div>The magnetocaloric effect (MCE) in various rare earths (<em>RE</em>)-containing ceramic oxides were intensively investigated currently, attempted to acquire suitable magnetic solids for cryogenic magnetic cooling application and in-depth understand their inherent magneto-physical characters. We herein determined the structural, magnetic, and cryogenic magnetocaloric properties of Gd<sub>2</sub>CrFeO<sub>6</sub> ceramic oxides. Our investigations indicate that the Gd<sub>2</sub>CrFeO<sub>6</sub> ceramic oxide is crystallized with an orthorhombic double-perovskite type (<em>B</em>-site dis-ordered) structure and possesses an antiferromagnetic transition around ∼2.7 K. The constituent elementals in present Gd<sub>2</sub>CrFeO<sub>6</sub> are uniformly distributed from micrometer to nanometer scales and mainly presented with the valence states of Gd<sup>3+</sup>, Fe<sup>3+</sup>, Cr<sup>3+</sup>, and O<sup>2−</sup>, respectively. Notable cryogenic MCE in present Gd<sub>2</sub>CrFeO<sub>6</sub> has been realized. The maximum magnetic entropy changes and refrigerant capacity of Gd<sub>2</sub>CrFeO<sub>6</sub> ceramic oxide with magnetic field variations of 0–2/0–5 T reach 10.33/34.34 J/kgK and 55.85/239.96 J/kg, respectively. These values are at comparable to most acquired rare earth-containing materials with remarkable cryogenic MCEs, making present Gd<sub>2</sub>CrFeO<sub>6</sub> ceramic oxide attractive for practical cooling applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115876"},"PeriodicalIF":2.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444138","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
R. Moussa , F. Semari , Y. Seksak , H. Meradji , R. Khenata , S. Bin-Omran , W. Ahmed , Bakhtiar Ul Haq , A. Abdiche
{"title":"Exploring theoretical aspects of the thermodynamic, optical, structural, and electronic characteristics of the zinc-blend BexZn1-xO ternary alloy","authors":"R. Moussa , F. Semari , Y. Seksak , H. Meradji , R. Khenata , S. Bin-Omran , W. Ahmed , Bakhtiar Ul Haq , A. Abdiche","doi":"10.1016/j.ssc.2025.115874","DOIUrl":"10.1016/j.ssc.2025.115874","url":null,"abstract":"<div><div>This study was conducted using density functional theory (DFT) to examine the impact of the Be concentration on the thermodynamic, optoelectronic, and structural properties of cubic Be<sub><em>x</em></sub>Zn<sub>1-<em>x</em></sub>O ternary alloys. The determination of the structural properties was carried out through three distinct approximations. These properties demonstrated a nonlinear variation with the composition (<em>x</em>). Additionally, the band structures of both the alloys and binary compounds were determined via the TB-mBJ potential for predicting the electronic properties. The obtained results reveal that ZnO, Be<sub>0.25</sub>Zn<sub>0.75</sub>O, Be<sub>0.5</sub>Zn<sub>0.5</sub>O, and Be<sub>0.75</sub>Zn<sub>0.25</sub>O are direct bandgap semiconductors. The BeO compound is an insulator. Optical parameters, including the dielectric constant <em>ε</em>(ω), refractive index <em>n</em>(ω), and energy loss <em>L</em>(ω), were calculated and analyzed. Finally, the quasi harmonic Debye model was used to assess the specific thermodynamic characteristics of the alloys. The results presented in this study could prove valuable for advancing research in optoelectronic applications and power electronic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115874"},"PeriodicalIF":2.1,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
P. Rajapandi , G. Viruthagiri , M. Vidhya , R. Marnadu , S. Arunkumar , K.S. Mohan , Mohd Shkir , M.A. Sayed
{"title":"Effect of molar concentration on optoelectronic properties of α-Fe2O3 nanoparticles for n-α-Fe2O3/p-Si junction diode application","authors":"P. Rajapandi , G. Viruthagiri , M. Vidhya , R. Marnadu , S. Arunkumar , K.S. Mohan , Mohd Shkir , M.A. Sayed","doi":"10.1016/j.ssc.2025.115873","DOIUrl":"10.1016/j.ssc.2025.115873","url":null,"abstract":"<div><div>In present work, we have synthesized rhombohedral structured α-Fe<sub>2</sub>O<sub>3</sub>nanoparticles (NPs) for various molar concentrations of 0.25, 0.5, 0.75, and 1 M using a simple co-precipitate method. X-ray diffraction analysis confirmed the formation of single-phase rhombohedral structured α-Fe<sub>2</sub>O<sub>3</sub> NPs. The Raman characteristic peaks exhibited a pure hematite phase, free from iron oxide and iron hydroxide impurities. FESEM showed a randomly oriented submicron-sized and irregular granular-shaped structure of the synthesized α-Fe<sub>2</sub>O<sub>3</sub> NPs. The fundamental stretching and bending vibrations of chemical bonds and the existence of Fe‒O functional groups were captured from FTIR spectra. UV–Vis absorption spectral analysis showed a strong optical absorption peak in the range of 350–550 nm. Moreover, A minimum optical band gap of 1.7 eV as observed for 1 M of α-Fe<sub>2</sub>O<sub>3</sub> NPs. Based on the beat outcome, we have developed n-α-Fe<sub>2</sub>O<sub>3</sub>/p-Si junction diode for 1 M of α-Fe<sub>2</sub>O<sub>3</sub> NPs and measured forward and reverse current values for dark and light environments. Remarkably, the diode exhibited a lower ideality factor of 3.4 under light exposure. Furthermore, the n-α-Fe<sub>2</sub>O<sub>3</sub>/p-Si diode demonstrated a quantum efficiency of 38 % and a detectivity of 1.98 × 10<sup>10</sup> Jones, indicating its potential for future optoelectronic applications. These results strongly support the suitability of the fabricated n-α-Fe<sub>2</sub>O<sub>3</sub>/p-Si diode for advanced optoelectronic technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115873"},"PeriodicalIF":2.1,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429889","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Performance analysis of hybrid perovskite solar cells based on different halide ions","authors":"Deepak Kumar Jarwal , Ashwini Kumar Mishra , Chandani Dubey , Amit Kumar Jangid , Kshitij Bhargava , Rahul Kumar , Gopal Rawat","doi":"10.1016/j.ssc.2025.115863","DOIUrl":"10.1016/j.ssc.2025.115863","url":null,"abstract":"<div><div>Here, we have investigated the importance of incorporating different halide ions into perovskite material of the hybrid perovskites-based solar cells (PSCs) and optimized the performance of the PSCs. The n-i-p device structure as FTO/ZnOS/Absorber Material/CuO/Au, is used, where ZnOS and CuO are as electron and hole transport layers, respectively. The <span><math><mrow><msub><mi>CH</mi><mn>3</mn></msub><msub><mi>NH</mi><mn>3</mn></msub><mi>Pb</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span>, <span><math><mrow><msub><mi>CH</mi><mn>3</mn></msub><msub><mi>NH</mi><mn>3</mn></msub><mi>Pb</mi><msub><mi>Br</mi><mn>3</mn></msub></mrow></math></span> and <span><math><mrow><msub><mi>CH</mi><mn>3</mn></msub><msub><mi>NH</mi><mn>3</mn></msub><mi>Pb</mi><msub><mi>I</mi><mrow><mn>3</mn><mo>−</mo><mi>x</mi></mrow></msub><msub><mi>Cl</mi><mi>x</mi></msub></mrow></math></span> are exploited as an active absorber layer, with FTO and Au serving as front and back electrodes, respectively. Their performance is studied in terms of various performance parameters viz. Open-circuit voltage (<span><math><mrow><msub><mi>V</mi><mrow><mi>o</mi><mi>c</mi></mrow></msub></mrow></math></span>), short circuit current density (<span><math><mrow><msub><mi>J</mi><mrow><mi>s</mi><mi>c</mi></mrow></msub></mrow></math></span>), fill factor (FF), and power conversion efficiency (PCE). Moreover, a systematic optimization and comparison is conducted to examine the influence of perovskite layer thickness, defect density, and operating temperature on the performance of the three modelled PSCs. The results show that <span><math><mrow><msub><mrow><mi>C</mi><mi>H</mi></mrow><mn>3</mn></msub><msub><mrow><mi>N</mi><mi>H</mi></mrow><mn>3</mn></msub><mi>P</mi><mi>b</mi><msub><mi>I</mi><mn>3</mn></msub></mrow></math></span> based hybrid PSC exhibits the highest PCE of 25.34 % at 300 K, at a defect density of <span><math><mrow><msup><mn>10</mn><mn>15</mn></msup><msup><mrow><mi>c</mi><mi>m</mi></mrow><mrow><mo>−</mo><mn>3</mn></mrow></msup></mrow></math></span> and absorber layer thickness of 600 nm. The other key parameters include V<sub>OC</sub> of 1.15 V, <span><math><mrow><msub><mi>J</mi><mi>SC</mi></msub></mrow></math></span> of 25.21 mA/cm<sup>2</sup> and FF of 86.4 %. The analysis highlights the importance of numerical simulations in predicting the influence of structural variations in perovskite materials on performance of the hybrid perovskite solar cells.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"399 ","pages":"Article 115863"},"PeriodicalIF":2.1,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Aasma Tabassum , Tahir Bashir , YuWei Liu , Amir Muhammad , Maryam Sardar , Zaka Ullah , Ying Liu , Jing Tao Wang
{"title":"Tailoring the pressure effects to optimize the global structural features in Ni80P20 metallic glasses","authors":"Aasma Tabassum , Tahir Bashir , YuWei Liu , Amir Muhammad , Maryam Sardar , Zaka Ullah , Ying Liu , Jing Tao Wang","doi":"10.1016/j.ssc.2025.115872","DOIUrl":"10.1016/j.ssc.2025.115872","url":null,"abstract":"<div><div>The Ni<sub>80</sub>P<sub>20</sub> metallic glass, with a relatively simple composition, was used as a model material to study the effect of pressure on the local atomic structure during the cooling process using molecular dynamics simulations. Various structural analysis methods, including Voronoi tessellation, revealed that increasing pressure (0–15 GPa) significantly enhances glass transition temperature (T<sub>g</sub>) from 565 K to 765 K and promotes densification of the atomic structure. While the global short-range order, such as icosahedral configurations, remains relatively stable, pressure-induced shifts in atomic coordination and packing efficiency suggest enhanced mechanical strength and thermal stability. These findings provide valuable insights into the kinetics of amorphous phase formation of the alloy melt under pressure and its potential for optimizing the physical properties of metallic glasses for various applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"398 ","pages":"Article 115872"},"PeriodicalIF":2.1,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377584","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Nengxuan Wang , Xinyuan Zhang , Fei Liang , Zhanggui Hu , Yicheng Wu
{"title":"An alkali and rare earth metal mixed cyanurate KLa2(C3N3O3)2Cl with large birefringence: Synthesis and characterization","authors":"Nengxuan Wang , Xinyuan Zhang , Fei Liang , Zhanggui Hu , Yicheng Wu","doi":"10.1016/j.ssc.2025.115871","DOIUrl":"10.1016/j.ssc.2025.115871","url":null,"abstract":"<div><div>The indispensable and significant uses of optoelectronic functional materials in many sectors, including high-precision micro-processing, optical communications, and information storage, have garnered increasing attention. Combining alkali and rare-earth metals with π-conjugated (C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>3-</sup> groups can achieve large birefringence and short cut-off edges. A metal cyanurate, KLa<sub>2</sub>(C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sub>2</sub>Cl (KLCYC), has been successfully synthesized in the high-temperature condition. It crystallizes in the Hexagonal <em>P</em>6<sub>3</sub>/m space group and features two-dimensional layers composed of (C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>3-</sup> and [LaO<sub>6</sub>Cl] polyhedral. KLCYC exhibits significant birefringence (Δ<em>n</em><sub>cal</sub> = 0.316 at 1064 nm) and a wide band gap (<em>E</em><sub><em>g</em></sub>) around 5.0 eV. Theoretical calculations reveal that the optical properties are mainly due to planar π-conjugated (C<sub>3</sub>N<sub>3</sub>O<sub>3</sub>)<sup>3-</sup> groups.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"398 ","pages":"Article 115871"},"PeriodicalIF":2.1,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Electrical and photo-sensing properties of n-ZnO/p-Si(111) heterojunction and persistent conductivity","authors":"K.J. Abhishek, Umananda M. Bhatta","doi":"10.1016/j.ssc.2025.115862","DOIUrl":"10.1016/j.ssc.2025.115862","url":null,"abstract":"<div><div>Zinc thin films were first deposited on Si(111) substrate using DC Magnetron sputtering followed by oxidation at 800 °C to obtain <em>n</em>-ZnO/<em>p</em>-si(111) heterojunction. Formation of ZnO thin film on top of Si(111) substrate was confirmed by X-ray Diffraction. Current-Voltage (IV) characteristics taken in the dark indicated the formation of a p-n junction. Transient photo-conductivity and switching property of the heterojunction was tested for various incident radiations such as infrared (IR), Ultraviolet-A (UVA) and green radiations in the reverse bias condition. The heterojunction showed a good photo-response, especially for UV and IR radiation (sensitivity of 13.96 and 14.3 respectively). On switching off the radiation, persistent conductivity was observed, especially in the case of UV radiation.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"398 ","pages":"Article 115862"},"PeriodicalIF":2.1,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143379043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mohamed Hassoun , Abdelwafi Degdagui , Hatim Baida , Abderrahman El Kharrim , Adil Marjaoui , Mustapha El Hadri , Farid Ben Abdelouahab , Mohamed Zanouni
{"title":"Unraveling the properties of AlSnX3(X=I, Br, Cl) perovskites: A DFT study on optoelectronic and thermoelectric performance","authors":"Mohamed Hassoun , Abdelwafi Degdagui , Hatim Baida , Abderrahman El Kharrim , Adil Marjaoui , Mustapha El Hadri , Farid Ben Abdelouahab , Mohamed Zanouni","doi":"10.1016/j.ssc.2025.115851","DOIUrl":"10.1016/j.ssc.2025.115851","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) to examine the electronic, structural, thermoelectric, and optical properties of AlSnX<sub>3</sub> compounds, where X represents the halides iodine (I), bromine (Br), and chlorine (Cl). All materials exhibit indirect bandgaps, with calculated PBE bandgap energies of 1.08<!--> <!-->eV, 1.12<!--> <!-->eV, and 1.32<!--> <!-->eV for AlSnI<sub>3</sub>, AlSnBr<sub>3</sub>, and AlSnCl<sub>3</sub>, respectively. Incorporating spin–orbit coupling (SOC) refines these values to 0.95<!--> <!-->eV, 1.08<!--> <!-->eV, and 1.29<!--> <!-->eV. The hybrid functional approach (HSE+SOC) further enhances the bandgap predictions to 1.32<!--> <!-->eV, 1.43<!--> <!-->eV, and 1.52<!--> <!-->eV, illustrating the computational method’s impact on electronic property accuracy.</div><div>The results highlight the potential of these materials for optoelectronic and solar cell applications. Optical analysis reveals strong light absorption, particularly in AlSnI<sub>3</sub>, which benefits from a favorable dielectric function and bandgap. Thermoelectric studies indicate promising energy conversion efficiency, with AlSnCl<sub>3</sub> exhibiting notable thermoelectric performance at elevated temperatures.</div><div>Mechanical stability, verified through the Born–Huang criteria, confirms the robustness of these compounds. Elastic property analysis, including bulk and shear moduli, underscores their high resistance to pressure and shear forces. Among the studied materials, AlSnCl<sub>3</sub> displays the highest bulk modulus, reflecting superior pressure resistance. Additionally, favorable Pugh’s ratios highlight the ductility of these materials, supporting their viability for practical applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"398 ","pages":"Article 115851"},"PeriodicalIF":2.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M.J. Emmanuel Allan , M. Hariharan , S. Chellaiya Thomas Rueshwin , G. Sneha , A. Vijay , G. Thamizharasan , R.J. Gadha , Aryan Vats , M. Swetha , Pandit Aditya Rajnikant , R.D. Eithiraj
{"title":"X-ray absorption near edge structure of bulk and two-dimensional Na2Po: A testbed for scientific research","authors":"M.J. Emmanuel Allan , M. Hariharan , S. Chellaiya Thomas Rueshwin , G. Sneha , A. Vijay , G. Thamizharasan , R.J. Gadha , Aryan Vats , M. Swetha , Pandit Aditya Rajnikant , R.D. Eithiraj","doi":"10.1016/j.ssc.2025.115861","DOIUrl":"10.1016/j.ssc.2025.115861","url":null,"abstract":"<div><div>Disodium Polonide in its two-dimensional phases are well-examined and have exceptional structural, electronic, vibrational, optical and thermoelectric properties. Utilizing WIEN2k DFT simulation software the ground state attributes of 1T and 1H phases of Na<sub>2</sub>Po are computed and in both the phases it possesses structural and vibrational stability. Additionally, the thermal stability of 1T and 1H phases of Na<sub>2</sub>Po was carried out by Ab- Initio molecular dynamics (AIMD) in the NVT ensemble for 3 different temperatures 300 K, 600 K and 1000 K up to 3ps with a time step of 1 fs. Both 1T and 1H phases of Na<sub>2</sub>Po are thermally stable. Moreover, 1T and 1H-Na<sub>2</sub>Po may have profound UV protectant and UV photodetectors that are briefly studied through their optical responses. The thermoelectric properties were carried out with BoltzTraP code for both phases. The figure of merit (ZT) at 300K of 1T-Na<sub>2</sub>Po and 1H-Na<sub>2</sub>Po is found to be 0.756 and 0.640, respectively. Hence, 1T-Na<sub>2</sub>Po is more suitable than 1H-Na<sub>2</sub>Po to design a waste heat recovery system. The XANES calculation was performed for Po L<sub>III</sub> edge of both 3D and 2D (1T and 1H) phases of Na<sub>2</sub>Po.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"398 ","pages":"Article 115861"},"PeriodicalIF":2.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093401","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}