Analysis of the Optical Properties and Electronic Structure of Semiconductors of the Cu2NiXS4 (X = Si, Ge, Sn) Family as New Promising Materials for Optoelectronic Devices
S.U. Umarov Physical-Technical Institute of the National Academy of Sciences of Tajikistan（塔吉克斯坦国家科学院S.U.乌马罗夫物理技术研究所）
Dilshod Nematov
发表信息：
Journal of Optics and Photonics Research, 2024, 1(2), 91-97
In this work, the optoelectronic characteristics of kesterites of the Cu2NiXS4 system (X = Si, Ge, Sn) were studied. The electronic properties of the Cu2NiXS4 (X = Si, Ge, Sn) system were studied using first-principles calculations within the framework of density functional theory. For calculations, ab initio codes VASP and Wien2k were used. The high-precision modified Beke-Jones (mBJ) functional and the hybrid HSE06 functional were used to estimate the bandgap, electronic and optical properties. Calculations have shown that when replacing Si with Ge and Sn, the band gap decreases from 2.58 eV to 1.33 eV. Replacing Si with Ge and Sn reduces the overall density of electronic states. In addition, new deep (shallow) states are formed in the band gap of these crystals, which is confirmed by the behavior of their optical properties. The obtained band gap values are compared with existing experimental measurements, demonstrating good agreement between HSE06 calculations and experimental data. The nature of changes in the dielectric constant, absorption capacity and optical conductivity of these systems depending on the photon energy has also been studied. The statistical dielectric constant and refractive index of these materials were found. The results will help increase the amount of information about the properties of the materials under study and will allow the use of these compounds in a wider range of optoelectronic devices, in particular, in solar cells and other devices that use solar radiation to generate electric current.
Optoelectronic and Thermoelectric Properties of High-Performance AlSb Semiconductors
S.U. Umarov Physical-Technical Institute of NAST（S.U. 乌马罗夫物理技术研究所 (NAST)）；School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications（重庆邮电大学光电工程学院及CQUPT-BUL创新学院）；Tajik National University（塔吉克斯坦国立大学）
A comparative study of the structural, elastic, thermophysical, and optoelectronic properties of CaZn$_2$X$_2$ (X = N, P, As) semiconductors via ab-initio approach
本文用密度泛函理论计算了三元半导体CaZn $_2$ X $_2$（X = N，P，As）的结构、弹性、晶格动力学、热物理和光电性质.所得到的晶格参数与实验值和其他理论结果吻合得很好。这些弹性常数满足机械稳定性准则。此外，许多热物理参数的这些化合物，包括德拜温度，平均声速，熔化温度，热容，晶格热导率等的弹性常数和模量的综合分析表明，CaZn $_2$ X $_2$化合物具有较好的可加工性，相对较高的维氏硬度和相对较低的德拜温度。首次研究了CaZn $_2$ P $_2$和CaZn $_2$ As $_2$的声子色散曲线和声子态密度。从声子色散曲线可以看出，体相CaZn $_2$ X $_2$（X = N，P，As）化合物是动态稳定的.通过能带结构和电子态能量密度研究了其电子性质。电子能带结构表明，CaZn $_2$ N $_2$和CaZn $_2$ As $_2$具有直接带隙，而化合物CaZn $_2$ P $_2$具有间接带隙.研究了CaZn $_2$ X $_2$（X = N，P，As）化合物的成键特性。与能量相关的光学参数与电子态的能量密度特征有很好的对应关系。我们对这些半导体材料的反射率、吸收系数、折射率、介电函数、电导率和损耗函数进行了深入的讨论。对CaZn $_2$ X $_2$（X = N，P，As）的光吸收光谱、反射光谱和折射率的研究表明，该化合物有望用于光电子器件…
Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
Machine Learning Modeling of Temperature-Dependent Optoelectronic Properties of Anharmonic Solid Solutions
Universitat Politècnica de Catalunya（加泰罗尼亚理工大学）；Research Center in Multiscale Science and Engineering, Universitat Politècnica de Catalunya（加泰罗尼亚理工大学多尺度科学与工程研究中心）；Departament d’Enginyeria Electrònica, Universitat Politècnica de Catalunya（加泰罗尼亚理工大学电子工程系）；Institució Catalana de Recerca i Estudis Avançats (ICREA)（加泰罗尼亚高级研究学院）
Thermodynamic Phase Stability, Structural, Mechanical, Optoelectronic, and Thermoelectric Properties of the III-V Semiconductor AlSb for Energy Conversion Applications
S.U. Umarov Physical-Technical Institute of NAST（纳兹尔科学院苏·乌马尔物理技术研究所）；School of Optoelectronic Engineering & CQUPT-BUL Innovation Institute, Chongqing University of Posts and Telecommunications（重庆邮电大学光电工程学院与CQUPT-BUL创新学院）
Thin film synthesis of SrZn2P2 with SrI2 post-annealing for enhanced crystallinity and optoelectronic quality
Materials Sciences Center, National Laboratory of the Rockies（国家落基山实验室材料科学中心）；Thayer School of Engineering, Dartmouth College（达特茅斯学院塔克工程学院）；Department of Materials Science and Nano Engineering, Rice University（莱斯大学材料科学与纳米工程系）；Rice Advanced Materials Institute, Rice University（莱斯大学先进材料研究所）；Department of Physics and Astronomy, Dartmouth College（达特茅斯学院物理与天文系）；Australian Centre for Advanced Photovoltaics, School of Photovoltaic and Renewable Energy Engineering, University of New South Wales（新南威尔士大学光伏与可再生能源工程学院澳大利亚先进光伏中心）；Department of Chemical and Nano Engineering, University of California San Diego（加州大学圣地亚哥分校化学与纳米工程系）
Genome-Guided Interpretable Screening of Phase-Stable, Lead-Free Double Perovskite Absorbers for All-Inorganic Semiconductors, Sensors, and Photovoltaics with DFT-Validated Design Rules
Research and Analysis Institute, RAI Initiative Ltd（拉伊倡议有限公司研究与分析研究所）；Bangladesh University of Textiles（孟加拉国纺织大学）；Universiti Putra Malaysia（马来西亚博特拉大学）；Institute of Science Tokyo（东京科学大学）；University of Évora（埃武拉大学）；Daffodil International University（达富迪尔国际大学）；University of Idaho（爱达荷大学）；North Carolina A&T State University（北卡罗来纳州立农业技术大学）
Structural, elastic and optoelectronic properties of inorganic cubic FrBX3 (B = Ge, Sn; X = Cl, Br, I) perovskite: the density functional theory approach
无机金属卤化物立方钙钛矿半导体在光伏和光电子器件的工业应用中变得更加流行。在各种钙钛矿中，无铅材料由于其对环境的无毒作用而目前被探索得最多。本研究采用第一性原理密度泛函理论（DFT）计算方法研究了无铅立方钙钛矿材料FrBX 3（B = Ge，Sn; X = Cl，Br，I）的结构、电子、光学和力学性质。发现这些材料具有直接带隙能量和机械相稳定性的半导体行为。所观察到的带隙的变化解释的基础上的取代的阳离子和阴离子坐在B和X-网站的FrBX 3化合物。高吸收系数、低反射率和高光学传导性使得这些材料适合于光伏和其它光电子器件应用。观察到在B位中含有Ge（锗）的材料比含有Sn的材料具有更高的光吸收和电导率。系统的电子，光学和机械性能的分析表明，在所有的钙钛矿材料，FrGeI 3将是一个潜在的候选人的光电应用。含放射性元素Fr的钙钛矿FrGeI 3可在核医学和诊断（例如X射线成像技术）中具有应用。
