Structural, electronic and optical properties of transition metal doped Hf1-xTMxO2 (TM = Co, Ni and Zn) using modified TB-mBJ potential for optoelectronic memristors devices

Khera, Ejaz Ahmad; Ullah, Hafeez; Imran, Muhammad; Niaz, N. A.; Hussain, Fayyaz; Khalil, R.M. Arif; Rasheed, Umbreen; Sattar, Muhammad Atif; Iqbal, Farhat; Mahta, Chandreswar; Rana, Anwar Manzoor; Kim, Sungjun

doi:10.1016/j.ijleo.2020.164677

Cited by 23 publications

(20 citation statements)

References 42 publications

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“…E o and V o are representing ground state total energy and volume per unit cell at zero pressure, respectively. Whereas B and

B^{'}

show bulk modulus and its pressure derivative, respectively 43 . Bulk modulus calculated in this study and tabulated as Table 1 is found well consistent with the available values in Reference 44–46.…”

Section: Resultssupporting

confidence: 88%

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Density functional theory insight into metal ions and vacancies for improved performance in storage devices

et al. 2021

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Summary Metal ions and oxygen vacancies (Vo) in resistive switching (RS) material play a crucial role in nonvolatile low power consuming memory devices. Performed first principle calculations investigate the impact of Cu dopant as well as collective effect of Cu + Vo on cubic ATiO3 (A = Ba, Be and Mg). Utilization of GGA + U for including coulombic effect with nonlocal exchange and exchange correlation functional has made the results more accurate. Structural properties, defect states formation in the bandgap region, and formation energy have been studied. Orbital contributions of each atom in valance band and conduction band region have been determined to explore the influence of Cu doping and Cu + Vo on electronic properties of optimized ATiO3. Among the studied materials, BeTiCuO3 + Vo is found to have least oxygen vacancy formation energy (EOVFE) and highest conductivity. The clustering of Vo around the dopant is noted, which leads to the formation of conducting filaments (CFs). These CFs play pivotal role in switching mechanism for low potential RRAM and allied devices.

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“…E o and V o are representing ground state total energy and volume per unit cell at zero pressure, respectively. Whereas B and

B^{'}

Section: Resultssupporting

confidence: 88%

“…An analogous trend has been reported earlier in Ca doped CeO 2. 47 Moreover, our research group also reported such trends in doped Hafnia 43 …”

Section: Resultsmentioning

confidence: 59%

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

et al. 2021

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“…It has been observed earlier in our former study that larger the difference in rendered values is associated with maximum charge flow. [65] In present study, the charge density contour plots depict that CsSnI 3 exhibit more charge conduction as compared to all other studied composites in line with band structure and DOS outcomes.…”

Section: D Charge Density Analysissupporting

confidence: 81%

“…The strength of charge conduction mechanism merely depends upon difference of highest and lowest rendered values. [ 65 ]…”

Section: Resultsmentioning

confidence: 99%

“…The strength of charge conduction mechanism merely depends upon difference of highest and lowest rendered values. [65] The descending order for difference of highest and lowest rendered values is found as CsSnI 3 (0.3995) > CsPbI 3 (0.3993) > CsSnBr 3 (0.3992) > CsPbBr 3 (0.3986) > CsSnCl 3 (0.3982) > CsPbCl 3 (0.3976). It has been observed earlier in our former study that larger the difference in rendered values is associated with maximum charge flow.…”

Section: D Charge Density Analysismentioning

confidence: 92%

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Theoretical Investigation of CsBX₃ (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors

Khera

Ullah

Imran

et al. 2021

Advcd Theory and Sims

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The structural, elastic, charge conduction and photoresponsive properties of halide perovskites, i.e., CsBX 3 (B = Pb, Sn; X = I, Br, Cl) are investigated using the full potential-linearized augmented plane wave (FP-LAPW) method in the frame work of density functional theory (DFT). Perdew Burke Ernzerhof (PBE) functional belonging to the generalized-gradient approximation (GGA) is implemented. For the better estimation of electronic parameters, the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential is employed. The elastic parameters such as bulk modulus, shear modulus, Young's modulus, the Pugh's ratio, anisotropy factor, Poisson's coefficient, and melting temperature (T m ) are estimated within Voigt-Ruess-Hill approximations. The energy band structure results, total density of states (TDOS), partial density of states (PDOS) outcomes, and isosurface charge density contour plots disclose that Sn 2+ and I 1− are more appropriate divalent cation and anion respectively, among all studied composites especially for the application of photoresponsive resistive random access memory (RRAM) devices. Moreover, partial density of states (PDOS) outcomes depict that conduction band formation is consequence of hybridization of electrons from p-orbitals of divalent cations, i.e., Pb, Sn and I/Br/Cl halogen anions. Besides, regarding charge conduction Sn-based composites offer minimal energy bandgap as compared to Pb-based composites. The energy bandgap order for Sn-based compounds is found as CsSnI 3 > CsSnBr 3 > CsSnCl 3. The optical analysis renders that CsSnI 3 have the capability to absorb a wide range of ultraviolet (UV), visible and infrared (IR) electromagnetic incident radiations thus, make it much suitable material for optoelectronic memristors and associated applications.

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MemSor: Emergence of the In‐Memory Sensing Technology for the Digital Transformation

El‐Atab

2021

Physica Status Solidi (a)

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Since Moore's law is facing several bottlenecks, electron devices are currently developing toward the trend of "More than Moore" which is based on functional diversification in terms of sensing, storage, and processing of information. This multifunctionality is thought of as another form of miniaturization of the electronic devices, where noncomputing devices are merged with digital ones, leading to faster and more energy-efficient processing of data. Complementary to the in-memory computing and in-sensor computing approaches, herein, the concept of in-memory sensing is examined in which the roles of both analog sensors and digital memory devices are integrated and achieved using a single "MemSor" device. The demonstrated optoelectronic memory devices are first reviewed, which can sense and store optical signals, and next, perspectives on the potential integration of other sensing capabilities such as pressure and gas are provided. The implementation of the in-memory sensing technology in future energy-efficient and scaled down electronic systems is also discussed. The challenges in the field are finally analyzed and potential solutions for the implementation of the merged sensing and storage functions using advanced manufacturing technologies are presented.

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Structural, electronic and optical properties of transition metal doped Hf1-xTMxO2 (TM = Co, Ni and Zn) using modified TB-mBJ potential for optoelectronic memristors devices

Cited by 23 publications

References 42 publications

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Theoretical Investigation of CsBX₃ (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors

MemSor: Emergence of the In‐Memory Sensing Technology for the Digital Transformation

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Structural, electronic and optical properties of transition metal doped Hf1-xTMxO2 (TM = Co, Ni and Zn) using modified TB-mBJ potential for optoelectronic memristors devices

Cited by 23 publications

References 42 publications

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Theoretical Investigation of CsBX3 (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors

MemSor: Emergence of the In‐Memory Sensing Technology for the Digital Transformation

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Theoretical Investigation of CsBX₃ (B = Pb, Sn; X = I, Br, Cl) Using Tran–Blaha Modified Becke–Johnson Approximation for Flexible Photoresponsive Memristors