{"title":"硅化镍与含有 N 型掺杂剂砷、磷、锑、硒和碲的高掺杂硅之间界面电阻的第一原理计算","authors":"","doi":"10.1016/j.apsadv.2024.100646","DOIUrl":null,"url":null,"abstract":"<div><div>The interfacial resistance between NiSi<sub>2</sub> and n-type doped Si was investigated using density functional theory calculations with hybrid functionals. We explored the resistance of Si at different doping concentrations by assigning an effective potential to each Si atom. Then, the valley filtering effect at the NiSi<sub>2</sub>/Si interface was estimated by comparing the transmission spectra of NiSi<sub>2</sub> and Si. We also examined the interfacial resistance between NiSi<sub>2</sub> and hyperdoped Si with substitutional n-type dopants, including pnictogen (P, As and Sb) and chalcogen (Se and Te) atoms. Two types of substitutional dopant structures (a single dopant and a dopant dimer) were considered. The formation and binding energies of a single P/Te and a P/Te dimer were investigated to understand the stability in Si. The resistances of Si with a single dopant and with a dopant dimer at high doping concentrations were calculated to show that the resistance as low as ∼ <span><math><mrow><mn>4</mn><mspace></mspace><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>11</mn></mrow></msup><mspace></mspace><mstyle><mi>Ω</mi></mstyle><mo>·</mo><mi>c</mi><msup><mrow><mi>m</mi></mrow><mn>2</mn></msup></mrow></math></span> can be achieved with a single dopant (P, As and Sb). However, at high doping concentration where a dopant dimer forms, a P dimer cannot effectively donate electrons, resulting in high resistance, while a Te dimer can still provide electrons, achieving a resistance of ∼ <span><math><mrow><mn>2</mn><mspace></mspace><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>10</mn></mrow></msup><mspace></mspace><mstyle><mi>Ω</mi></mstyle><mo>·</mo><mi>c</mi><msup><mrow><mi>m</mi></mrow><mn>2</mn></msup></mrow></math></span>. Therefore, the chalcogen deep donor atoms (Se and Te) can be effective n-type donors and lower the silicide contact resistance at the interface where Si is extremely highly n-type doped.</div></div>","PeriodicalId":34303,"journal":{"name":"Applied Surface Science Advances","volume":null,"pages":null},"PeriodicalIF":7.5000,"publicationDate":"2024-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-Principle Calculations of Interfacial Resistance between Nickel Silicide and Hyperdoped Silicon with N-Type Dopants Arsenic, Phosphorus, Antimony, Selenium and Tellurium\",\"authors\":\"\",\"doi\":\"10.1016/j.apsadv.2024.100646\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The interfacial resistance between NiSi<sub>2</sub> and n-type doped Si was investigated using density functional theory calculations with hybrid functionals. We explored the resistance of Si at different doping concentrations by assigning an effective potential to each Si atom. Then, the valley filtering effect at the NiSi<sub>2</sub>/Si interface was estimated by comparing the transmission spectra of NiSi<sub>2</sub> and Si. We also examined the interfacial resistance between NiSi<sub>2</sub> and hyperdoped Si with substitutional n-type dopants, including pnictogen (P, As and Sb) and chalcogen (Se and Te) atoms. Two types of substitutional dopant structures (a single dopant and a dopant dimer) were considered. The formation and binding energies of a single P/Te and a P/Te dimer were investigated to understand the stability in Si. The resistances of Si with a single dopant and with a dopant dimer at high doping concentrations were calculated to show that the resistance as low as ∼ <span><math><mrow><mn>4</mn><mspace></mspace><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>11</mn></mrow></msup><mspace></mspace><mstyle><mi>Ω</mi></mstyle><mo>·</mo><mi>c</mi><msup><mrow><mi>m</mi></mrow><mn>2</mn></msup></mrow></math></span> can be achieved with a single dopant (P, As and Sb). However, at high doping concentration where a dopant dimer forms, a P dimer cannot effectively donate electrons, resulting in high resistance, while a Te dimer can still provide electrons, achieving a resistance of ∼ <span><math><mrow><mn>2</mn><mspace></mspace><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>−</mo><mn>10</mn></mrow></msup><mspace></mspace><mstyle><mi>Ω</mi></mstyle><mo>·</mo><mi>c</mi><msup><mrow><mi>m</mi></mrow><mn>2</mn></msup></mrow></math></span>. Therefore, the chalcogen deep donor atoms (Se and Te) can be effective n-type donors and lower the silicide contact resistance at the interface where Si is extremely highly n-type doped.</div></div>\",\"PeriodicalId\":34303,\"journal\":{\"name\":\"Applied Surface Science Advances\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":7.5000,\"publicationDate\":\"2024-10-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Applied Surface Science Advances\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2666523924000746\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Surface Science Advances","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666523924000746","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
摘要
我们使用混合函数的密度泛函理论计算研究了 NiSi2 和 n 型掺杂硅之间的界面电阻。我们为每个硅原子分配了一个有效电势,从而探索了不同掺杂浓度下的硅电阻。然后,通过比较 NiSi2 和 Si 的透射光谱,估算了 NiSi2/Si 界面的滤谷效应。我们还研究了 NiSi2 与超掺杂硅之间的界面电阻,其中包含取代 n 型掺杂剂,包括对掺杂原子(P、As 和 Sb)和掺杂原子(Se 和 Te)。研究考虑了两种置换掺杂结构(单一掺杂和掺杂二聚体)。研究了单一 P/Te 和 P/Te 二聚体的形成和结合能,以了解其在硅中的稳定性。计算了高掺杂浓度下含有单一掺杂剂和掺杂剂二聚体的硅的电阻,结果表明,单一掺杂剂(P、As 和 Sb)可实现低至 ∼ 4×10-11Ω-cm2 的电阻。然而,在高掺杂浓度下会形成掺杂二聚体,P 二聚体不能有效地提供电子,从而导致高电阻,而 Te 二聚体仍能提供电子,从而实现 ∼ 2×10-10Ω-cm2 的电阻。因此,在硅极度掺杂 n 型元素的界面上,查尔根深供体原子(Se 和 Te)可以成为有效的 n 型供体,并降低硅化物的接触电阻。
First-Principle Calculations of Interfacial Resistance between Nickel Silicide and Hyperdoped Silicon with N-Type Dopants Arsenic, Phosphorus, Antimony, Selenium and Tellurium
The interfacial resistance between NiSi2 and n-type doped Si was investigated using density functional theory calculations with hybrid functionals. We explored the resistance of Si at different doping concentrations by assigning an effective potential to each Si atom. Then, the valley filtering effect at the NiSi2/Si interface was estimated by comparing the transmission spectra of NiSi2 and Si. We also examined the interfacial resistance between NiSi2 and hyperdoped Si with substitutional n-type dopants, including pnictogen (P, As and Sb) and chalcogen (Se and Te) atoms. Two types of substitutional dopant structures (a single dopant and a dopant dimer) were considered. The formation and binding energies of a single P/Te and a P/Te dimer were investigated to understand the stability in Si. The resistances of Si with a single dopant and with a dopant dimer at high doping concentrations were calculated to show that the resistance as low as ∼ can be achieved with a single dopant (P, As and Sb). However, at high doping concentration where a dopant dimer forms, a P dimer cannot effectively donate electrons, resulting in high resistance, while a Te dimer can still provide electrons, achieving a resistance of ∼ . Therefore, the chalcogen deep donor atoms (Se and Te) can be effective n-type donors and lower the silicide contact resistance at the interface where Si is extremely highly n-type doped.