Physical properties and power conversion efficiency of SrZrX3 (X = S and Se) chalcogenide perovskite solar cell Naincy Pandit, Rashmi Singh, Anand Kumar, Tarun Kumar Joshi, Akash Shukla, Upasana Rani, Peeyush Kumar Kamlesh, Tanuj Kumar, Priyanka, Ajay Singh Verma Modern Physics Letters B, 2024 The search for efficient substances in energy conversion devices, which are low-cost, highly stable, and not hazardous to humanity has intensified among material scientists. Here, we have investigated the chalcogenide-based metal (Sr — strontium) perovskites in the context of developing materials. We have identified the electrical and optical features of these materials using the modified Becke–Johnson potential, revealing information about their nature. With computed values of 2.009[Formula: see text]eV for SrZrS3 and 1.096[Formula: see text]eV for SrZrSe3, respectively, they have shown to be direct bandgap semiconductors. We have also found that both materials exhibit transparency to the striking photon at low energy and demonstrate absorption and optical conduction in the UV region. These materials will be useful in thermoelectric devices because the transport property calculation shows that their figure of merit is unity at both low and high temperatures. In regard to applications, we determined the spectroscopic limited maximum efficiency (SLME) of SrZrS3 (SrZrSe3) and discovered that the efficiency increases from 6.3% to 22.3% (7.9% to 32%) when the film thickness is increased from 100[Formula: see text]nm to 1[Formula: see text][Formula: see text]m at 300[Formula: see text]K, after that it stabilizes. This research shows that these materials ought to be utilized as an alert substance in the design of energy conversion products, and the proposed results are supported by experimental and other theoretical data. We suggest that these substances are strong contenders for use in power conversion equipment depending upon their optical and transport characteristics.
Effect of anion (S-2& Se-2) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites Naincy Pandit, Anusha Dubey, Tarun Kumar Joshi, Akash Shukla, Upasana Rani, Peeyush Kumar Kamlesh, Rajeev Gupta, Tanuj Kumar, Kulwinder Kaur, Ajay Singh Verma International Journal of Modern Physics B, 2024 Material scientists have stepped up their search for efficient materials in low-cost, high-stability, nontoxic energy conversion devices. In this paper, emerging materials inspire us to study one of the perovskite chalcogens made from alkaline-earth metals (Barelium). Therefore, we determined some fundamental properties with some application-based properties, which explained their applicability in energy conversion device fabrication by first-principles calculation within the WIEN2K Code. Structure stability has been verified by Birch–Murnaghan fits and thermal stability at different temperatures and pressure ranges is explained by Gibbs function in thermodynamic properties. By using modified Becke–Johnson (mBJ) potential, electronic and optical characteristics of these materials provide insight into their nature: they were revealed to be direct bandgap semiconductors with the calculated values of 1.77[Formula: see text]eV (1.25[Formula: see text]eV) for BaZrS3(BaZrSe3), respectively. Both materials exhibit transparency on low-energy striking photons and demonstrate absorption and optical conduction in the UV region. Both materials exhibit transparency on low-energy striking photons and demonstrate absorption and optical conduction in the UV region. In the thermoelectric parameter, the figure of merit (ZT) is unity at room temperature and decreases up to 0.98 with temperature increment which reveals that these materials will be helpful in thermoelectric devices. As per the application part, we carried out the calculation of the spectroscopic limited maximum efficiency (SLME) and found that efficiency increases from 6.5% to 27.1% (8.1% to 31.9%) for BaZrS3 (BaZrSe3), respectively. The film thickness increased from 100[Formula: see text]nm to 1[Formula: see text][Formula: see text]m at room temperature and then stabilized. This emerging study shows that these materials can be used as an alert substance in energy conversion device fabrications and the proposed outcomes are in good acceptance with the experimental and other theoretical data. As per the optical and thermoelectric parameters of these materials, we infer that both are promising candidates in energy conversion device fabrication.
Emerging Study on Lead-Free Hybrid Double Perovskite (CH3NH3)2AgInBr6: Potential Material for Energy Conversion between Heat and Electricity Upasana Rani, Peeyush Kumar Kamlesh, Rohit Agrawal, Akash Shukla, Ajay Singh Verma Energy Technology, 2022 Minimal cost, huge area, high throughput, high performance of photovoltaic panels, prolonged lifespan, and less toxicity are vital aspects when transitioning photovoltaic technology from lab‐scale production to industrial implementations. A new class of materials typically known as hybrid halide double perovskites (HHDPs) has emerged as a possible alternative for the replacement of toxic lead in crystal lattice for realizing lead‐free, stable, and high‐performance perovskite solar cells (PSCs). An ab initio analysis of (MA) 2 AgInBr 6 HHDP via the WIEN2K code is conducted. It is found that this material has a direct bandgap of 3.85 eV having excellent optical properties in the UV region. The calculated thermodynamic parameters confirm its thermal stability at different temperatures and pressure. Its figure of merit is more than unity at room temperature as well as higher temperature ranges, so this material will be useful in thermoelectric (TE) devices as a TE material.
Highly absorptive and mechanically stable double perovskites Cs2SnI6and Cs2SnKrI6 Yashaswi Soni, Rohit Agrawal, Sanjay Pachori, Akash Shukla, Ajay Singh Verma Physica Scripta, 2022 Numerous double perovskites have demonstrated their astonishing potential in several optoelectronic and optical communication areas. Cs2SnI6 has also attracted attention because of its unique vacancy-ordered structure. However, Cs2SnI6 fitted them as good absorbing material still we have attempted to dope Kr atom at the vacancy site to intensify absorption. Herein, we have enumerated the structural, electronic, optical, mechanical and thermoelectric properties of Cs2SnI6 and Cs2SnKrI6. All these physical properties have been computed using density functional theory based Wien2K simulation code. Cs2SnKrI6 exhibits the indirect band gap of ∼ 1.36 eV and direct band gap of ∼ 1.37 eV. Cs2SnI6 and Cs2SnKrI6 both are optically active in visible and near-infrared regions with high absorption. The optical conductivity and power factor are also increased to a substantial level after doping. We have studied the elastic properties to examine the mechanical stability of these materials. We have found B/G ratio of 2.64 and 2.07 for Cs2SnI6 and Cs2SnKrI6 respectively, which demonstrates the ductile nature. After getting these constructive results, we have concluded that power conversion efficiency will also stimulate up to a great extent by doping.
An Implementation of wavelet analysis and transforming evaluation of varicocele in temperature images for diagnosis and grading Akash Shukla, Divya Sharma International Interdisciplinary Humanitarian Conference for Sustainability Iihc 2022 Proceedings, 2022 A pampiniform venous plexus dilation is known as a varicocele. Considering that over 40% of partners in infertile marriages have, it is connected to male infertility. Elevated scrotal temperature is thought to be the primary pathophysiological cause of poor spermastogenesis. Scrotal ultrasound/doppler and physical examination are the cornerstones for diagnosing varicocele. A extremely sensitive infrared camera is used in the diagnostic procedure known as thermography to assess temperature changes across the skin's surface. Regarding the diagnostic criteria for thermography in the diagnosis of varicocele, there is currently no agreement. The purpose of this study is to look at how digital thermography is used to diagnose varicocele. Materials and Techniques: 20 patients made up the study group, with ages ranging from 15.5 to 23.7 and a mean of 18.2 ± 2.4. Varicocele was unintentionally found in all cases during a routine medical examination. Three techniques were used to assess every patient. Physical examination, ultrasound/doppler, and infrared digital thermography were done in that order. All estimations were led utilizing an infrared camera, the Thermo Tracer TH7102WL from NEC Sanei Instruments, Ltd. in Japan. The insignificant distinguishable temperature goal (distinction) for this infrared framework is 0.07° C at 30°C, while the mathematical goal is 76.800 pixels per picture. Results: Right pampiniform plexus temperature was 32.53± 0.78°C and left pampiniform plexus temperature was 34.65 ± 0.66°C (territory: 34.1 to 36.3°C). Right gonad temperature was 32.19± 0.81°C and left gonad temperature was 33.58± 0.97°C (territory = 32.1-35°C). The essential thermographic side effect of varicocele is a pampiniform plexus temperature more prominent than 34°C, while a testicular temperature more prominent than 32°C is reminiscent of varicocele. The temperature distinction between the balls was 1.39°C, while the contrast between the left and right pampiniform plexus was 2.12°C (a scope of 0.9 to 4.7°C). All patients had their varicocele analyze effectively upheld by thermography. In conclusion, digital infrared thermography offers a practical and affordable varicocele diagnosis approach. It is important to do extra research on additional patients and solid workers to approve the strategy's awareness and explicitness and to make uniform analytic standards for the thermographic appraisal of varicocele.
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH2)2PbX3; X = Br, Cl]: Recent advances and perspectives Sanjay Pachori, Rohit Agarwal, Akash Shukla, Upasana Rani, Ajay Singh Verma International Journal of Quantum Chemistry, 2021 Abstract Full potential‐linear augmented plane wave method with two exchange‐correlation potentials Perdew–Burke–Ernzerhof‐generalized gradient approximation and Becke–Johnson have been used to investigate structural, electronic, optical, transport and mechanical anisotropy of formamidinium lead halides (FAPbX 3 ; X = Br, Cl). This computational exploration shows that these materials have a direct band gap, high absorption coefficients and the stability of the compound has been tested using the enthalpy of formation, and elastic stability criteria of the elastic constants. The persistent hybridization of s states of Pb and p states of Br/Cl in valence band contribute significantly in the structural stability. The calculated band gap is 2.26/2.84 eV for FAPbBr 3 /FAPbCl 3 and are in concurrence with the experimental and other theoretical studies. As higher absorption promotes higher emissions, optical properties with the peaks of dielectric function spectra with high energy region, and higher absorption peaks show the significant future for these materials to be used in color light‐emitting diode. Parameters of elastic properties like Bulk modulus, Young's modulus, Pugh's ratio and Poisson's ratio show that these have ductile nature and may be deposited as thin films, which is a significant feature in photovoltaic applications. Moreover, electronic transport properties have been calculated within the constant relaxation time approximation. This provided following observations: (a) Seebeck coefficient are noted to decrease with increasing temperature, (b) electrical conductivity are nearly constant within the whole temperature range, (c) thermal conductivity increased with increasing temperature, and (d) power factor and figure of merits are increasing with increasing temperature, and at a given electron and hole concentration (10 18 –10 19 cm −3 ). The figure of merit signifies that these materials may also be used as thermoelectric devices. These computational observations hereby are of paramount importance for future integrated applications.
Effect of anion (S & Se ) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites N Pandit, A Dubey, TK Joshi, A Shukla, U Rani, PK Kamlesh, R Gupta, ... International Journal of Modern Physics B 39 (08), 2550059 , 2025 2025.0 Citations: 40
Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX 3 ( X = S, Se) N Pandit, R Singh, TK Joshi, A Shukla, PK Kamlesh, A Dubey, T Kumar, ... Journal of Computational Electronics 24 (1), 11 , 2025 2025.0 Citations: 38
Physical properties and power conversion efficiency of SrZrX 3 (X S and Se) chalcogenide perovskite solar cell N Pandit, R Singh, A Kumar, TK Joshi, A Shukla, U Rani, PK Kamlesh, ... Modern Physics Letters B 38 (36), 2450345 , 2024 2024.0 Citations: 47
Highly absorptive and mechanically stable double perovskites Cs2SnI6 and Cs2SnKrI6. ASV Y. Soni, R. Agrawal, S. Pachori, A. Shukla Physica Scripta , 2022 2022.0 Citations: 11
Transition metal-based halides double Cs2ZSbX6 (Z= Ag, Cu, and X= Cl, Br, I) perovskites: a mechanically stable and highly absorptive materials for photovoltaic devices Y Soni, U Rani, A Shukla, TK Joshi, AS Verma Journal of Solid State Chemistry 314, 123420 , 2022 2022.0 Citations: 59
Emerging Study on Lead‐Free Hybrid Double Perovskite (CH 3 NH 3 ) 2 AgInBr 6 : Potential Material for Energy Conversion between Heat and Electricity U Rani, PK Kamlesh, R Agrawal, A Shukla, A Singh Verma Energy Technology 10 (9), 2200002 , 2022 2022.0 Citations: 87
First-principles calculations for fundamental and spectroscopic screening of hybrid perovskite (HC (NH2) 2PbI3) formamidinium lead iodide S Pachori, R Agrawal, A Shukla, AS Verma Materials Chemistry and Physics 287, 126149 , 2022 2022.0 Citations: 11
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH 2 ) 2 PbX 3 ; X = Br, Cl]: Recent advances and perspectives S Pachori, R Agarwal, A Shukla, U Rani, AS Verma International Journal of Quantum Chemistry 121 (15), e26671 , 2021 2021.0 Citations: 28
Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators U Rani, PK Kamlesh, A Shukla, AS Verma Journal of Solid State Chemistry 300, 122246 , 2021 2021.0 Citations: 56
First‐principles spectroscopic screening of hybrid perovskite (CH 3 CH 2 NH 3 PbI 3 ) with fundamental physical properties: A potential photovoltaic absorber TK Joshi, A Shukla, G Sharma, AS Verma International Journal of Energy Research 45 (1), 908-919 , 2021 2021.0 Citations: 18
Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite (CH 3 NH 3 PbBr 3 ) with mechanical stability constants S Choudhary, A Shukla, J Chaudhary, AS Verma International Journal of Energy Research 44 (14), 11614-11628 , 2020 2020.0 Citations: 37
Computational determination of the physical-thermoelectric parameters of tin-based organomatallic halide perovskites (CH3NH3SnX3, X= Br and I): Emerging materials for … A Shukla, VK Sharma, SK Gupta, AS Verma Materials Chemistry and Physics 253, 123389 , 2020 2020.0 Citations: 32
Computational determination of structural, electronic, optical, thermoelectric and thermodynamic properties of hybrid perovskite CH3CH2NH3GeI3: an emerging material for … TK Joshi, A Shukla, G Sharma, AS Verma Materials Chemistry and Physics 251, 123103 , 2020 2020.0 Citations: 24
Computational determination of the physical properties of ethyl-ammonium germanium iodide (CH3CH2NH3GeI3) an emerging material for photovoltaic cell TK Joshi, A Shukla, G Sharma, AS Verma Mater Chem Phys 251 (123103.1) , 2020 2020.0 Citations: 6
Investigations of fundamental physical and thermoelectric properties of methylammonium lead iodide (CH 3 NH 3 PbI 3 ) perovskites A Shukla, VK Sharma, SK Gupta, AS Verma Materials Research Express 6 (12), 126323 , 2019 2019.0 Citations: 30
Synthesis, characterization of Mg (OH) 2 nanoparticles and its effect on photosynthetic efficiency in two cultivars of Brassica juncea germinated under cadmium toxicity A BOHRA, D SANADHYA, A SHUKLA RECENT ADVANCES IN BIOTECHNOLOGY & NANOBIOTECHNOLOGY, 9 , 2016 2016.0 Citations: 2
Growth and characterization of Mg x Zn 1− x O thin films by aerosol-assisted chemical vapor deposition (AACVD) A Shukla, VK Kaushik, D Prasher Electronic Materials Letters 10 (1), 61-65 , 2014 2014.0 Citations: 24
Akash Shuk Characteristics of A Bohra, D Sanadhya Brassica juncea , 0
MOST CITED SCHOLAR PUBLICATIONS
Emerging Study on Lead‐Free Hybrid Double Perovskite (CH 3 NH 3 ) 2 AgInBr 6 : Potential Material for Energy Conversion between Heat and Electricity U Rani, PK Kamlesh, R Agrawal, A Shukla, A Singh Verma Energy Technology 10 (9), 2200002 , 2022 2022.0 Citations: 87
Transition metal-based halides double Cs2ZSbX6 (Z= Ag, Cu, and X= Cl, Br, I) perovskites: a mechanically stable and highly absorptive materials for photovoltaic devices Y Soni, U Rani, A Shukla, TK Joshi, AS Verma Journal of Solid State Chemistry 314, 123420 , 2022 2022.0 Citations: 59
Emerging potential antiperovskite materials ANX3 (A= P, As, Sb, Bi; X= Sr, Ca, Mg) for thermoelectric renewable energy generators U Rani, PK Kamlesh, A Shukla, AS Verma Journal of Solid State Chemistry 300, 122246 , 2021 2021.0 Citations: 56
Physical properties and power conversion efficiency of SrZrX 3 (X S and Se) chalcogenide perovskite solar cell N Pandit, R Singh, A Kumar, TK Joshi, A Shukla, U Rani, PK Kamlesh, ... Modern Physics Letters B 38 (36), 2450345 , 2024 2024.0 Citations: 47
Effect of anion (S & Se ) replacement on photovoltaic properties in transition metal (Ba-Barium) chalcogenide perovskites N Pandit, A Dubey, TK Joshi, A Shukla, U Rani, PK Kamlesh, R Gupta, ... International Journal of Modern Physics B 39 (08), 2550059 , 2025 2025.0 Citations: 40
Investigation of a potential photovoltaic absorber based on first principles spectroscopic screening of chalcogenide perovskites: CaZrX 3 ( X = S, Se) N Pandit, R Singh, TK Joshi, A Shukla, PK Kamlesh, A Dubey, T Kumar, ... Journal of Computational Electronics 24 (1), 11 , 2025 2025.0 Citations: 38
Extensive investigation of structural, electronic, optical, and thermoelectric properties of hybrid perovskite (CH 3 NH 3 PbBr 3 ) with mechanical stability constants S Choudhary, A Shukla, J Chaudhary, AS Verma International Journal of Energy Research 44 (14), 11614-11628 , 2020 2020.0 Citations: 37
Computational determination of the physical-thermoelectric parameters of tin-based organomatallic halide perovskites (CH3NH3SnX3, X= Br and I): Emerging materials for … A Shukla, VK Sharma, SK Gupta, AS Verma Materials Chemistry and Physics 253, 123389 , 2020 2020.0 Citations: 32
Investigations of fundamental physical and thermoelectric properties of methylammonium lead iodide (CH 3 NH 3 PbI 3 ) perovskites A Shukla, VK Sharma, SK Gupta, AS Verma Materials Research Express 6 (12), 126323 , 2019 2019.0 Citations: 30
Mechanically stable with highly absorptive formamidinium lead halide perovskites [(HC(NH 2 ) 2 PbX 3 ; X = Br, Cl]: Recent advances and perspectives S Pachori, R Agarwal, A Shukla, U Rani, AS Verma International Journal of Quantum Chemistry 121 (15), e26671 , 2021 2021.0 Citations: 28
Computational determination of structural, electronic, optical, thermoelectric and thermodynamic properties of hybrid perovskite CH3CH2NH3GeI3: an emerging material for … TK Joshi, A Shukla, G Sharma, AS Verma Materials Chemistry and Physics 251, 123103 , 2020 2020.0 Citations: 24
Growth and characterization of Mg x Zn 1− x O thin films by aerosol-assisted chemical vapor deposition (AACVD) A Shukla, VK Kaushik, D Prasher Electronic Materials Letters 10 (1), 61-65 , 2014 2014.0 Citations: 24
First‐principles spectroscopic screening of hybrid perovskite (CH 3 CH 2 NH 3 PbI 3 ) with fundamental physical properties: A potential photovoltaic absorber TK Joshi, A Shukla, G Sharma, AS Verma International Journal of Energy Research 45 (1), 908-919 , 2021 2021.0 Citations: 18
Highly absorptive and mechanically stable double perovskites Cs2SnI6 and Cs2SnKrI6. ASV Y. Soni, R. Agrawal, S. Pachori, A. Shukla Physica Scripta , 2022 2022.0 Citations: 11
First-principles calculations for fundamental and spectroscopic screening of hybrid perovskite (HC (NH2) 2PbI3) formamidinium lead iodide S Pachori, R Agrawal, A Shukla, AS Verma Materials Chemistry and Physics 287, 126149 , 2022 2022.0 Citations: 11
Computational determination of the physical properties of ethyl-ammonium germanium iodide (CH3CH2NH3GeI3) an emerging material for photovoltaic cell TK Joshi, A Shukla, G Sharma, AS Verma Mater Chem Phys 251 (123103.1) , 2020 2020.0 Citations: 6
Synthesis, characterization of Mg (OH) 2 nanoparticles and its effect on photosynthetic efficiency in two cultivars of Brassica juncea germinated under cadmium toxicity A BOHRA, D SANADHYA, A SHUKLA RECENT ADVANCES IN BIOTECHNOLOGY & NANOBIOTECHNOLOGY, 9 , 2016 2016.0 Citations: 2
Akash Shuk Characteristics of A Bohra, D Sanadhya Brassica juncea , 0
